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Compound Fr13404

CAT: 0931-Fr13404-02Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0931-Fr13404-02Size:2 mg
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CAS Number
823222-00-0
Bioactivity
Compound Fr13404, with CAS No. 823222-00-0, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. Compound Fr13404 provides a structural basis and research tool for the design and screening of novel drug candidates, and is commonly used in drug discovery, drug synthesis, and related research.
Smiles
OC(=O)c1cc(cc(Cl)n1)C(F)(F)F
Molecular Formula
C7H3ClF3NO2
Molecular Weight
225.552
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

6-Chloro-4-(trifluoromethyl)pyridine-2-carboxylic acid

6-Chloro-4-(trifluoromethyl)pyridine-2-carboxylic acid is a member of pyridines and an aromatic carboxylic acid.

CAS Number823222-00-0
PubChem CID21085985
IUPAC Name6-chloro-4-(trifluoromethyl)pyridine-2-carboxylic acid
Molecular FormulaC7H3ClF3NO2
Molecular Weight225.55
XLogP2.6
Topological Polar Surface Area50.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count1
Heavy Atom Count14
Formal Charge0
Complexity233
SMILES
C1=C(C=C(N=C1C(=O)O)Cl)C(F)(F)F
InChI
InChI=1S/C7H3ClF3NO2/c8-5-2-3(7(9,10)11)1-4(12-5)6(13)14/h1-2H,(H,13,14)
InChIKey
TVUNLKOAOAHOBJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 6-Chloro-4-(trifluoromethyl)pyridine-2-carboxylic acid
CAS: 823222-00-0
CID: 21085985
Formula: C7H3ClF3NO2
MW: 225.55
Interactive 3D Structure
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Computed Properties
PropertyValue
Molecular Weight225.55
XLogP32.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count1
Exact Mass224.9804405
Monoisotopic Mass224.9804405
Topological Polar Surface Area50.2 Ų
Heavy Atom Count14
Formal Charge0
Complexity233
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Related Products

CatalogName
Fr13804-01Compound Fr13804
Fr13405-01Compound Fr13405
Fr13604-01Compound Fr13604
Fr13704-01Compound Fr13704
Fr13104-01Compound Fr13104
Fr13004-01Compound Fr13004
Fr13904-01Compound Fr13904
Fr13484-01Compound Fr13484
Fr12404-01Compound Fr12404
Fr13204-01Compound Fr13204

Alternative Products

CatalogName
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C8444-50Compound C108
C5824-10GPR120 Compound A
B7337-5Compound 401
XXC35825-01Compound 3a
HY-U00358Compound 2
HY-14176-01Compound E
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