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Compound Fr13290

CAT: 0013-GTR19269906-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19269906-02Size:25 mg
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Description
Compound Fr13290, with CAS No. 97051-69-9, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. Compound Fr13290 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.
CAS Number
97051-69-9
Smiles
CC (=O) NC1=C (N) C=C (C=C1) C (F) (F) F
Molecular Formula
C9H9F3N2O
Molecular Weight
218.1758
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

2'-Amino-4'-trifluoromethylacetanilide
CAS Number97051-69-9
PubChem CID2779452
IUPAC NameN-[2-amino-4-(trifluoromethyl)phenyl]acetamide
Molecular FormulaC9H9F3N2O
Molecular Weight218.18
XLogP1.5
Topological Polar Surface Area55.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Heavy Atom Count15
Formal Charge0
Complexity242
SMILES
CC(=O)NC1=C(C=C(C=C1)C(F)(F)F)N
InChI
InChI=1S/C9H9F3N2O/c1-5(15)14-8-3-2-6(4-7(8)13)9(10,11)12/h2-4H,13H2,1H3,(H,14,15)
InChIKey
YBCKBOPAWVBWJH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2'-Amino-4'-trifluoromethylacetanilide
CAS: 97051-69-9
CID: 2779452
Formula: C9H9F3N2O
MW: 218.18
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight218.18
XLogP31.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Exact Mass218.06669740
Monoisotopic Mass218.06669740
Topological Polar Surface Area55.1 Ų
Heavy Atom Count15
Formal Charge0
Complexity242
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

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