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Compound Fr13271

CAT: 0931-Fr13271-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-Fr13271-01Size:100 mg
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CAS Number
91591-65-0
Bioactivity
Compound Fr13271, with CAS No. 91591-65-0, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. Compound Fr13271 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
COc1nc(C)cc(c1C#N)C(F)(F)F
Molecular Formula
C9H7F3N2O
Molecular Weight
216.16
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

2-Methoxy-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CAS Number91591-65-0
PubChem CID2728499
IUPAC Name2-methoxy-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
Molecular FormulaC9H7F3N2O
Molecular Weight216.16
XLogP2.2
Topological Polar Surface Area45.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count1
Heavy Atom Count15
Formal Charge0
Complexity270
SMILES
CC1=CC(=C(C(=N1)OC)C#N)C(F)(F)F
InChI
InChI=1S/C9H7F3N2O/c1-5-3-7(9(10,11)12)6(4-13)8(14-5)15-2/h3H,1-2H3
InChIKey
KAIJYHLHJWAQJW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Methoxy-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CAS: 91591-65-0
CID: 2728499
Formula: C9H7F3N2O
MW: 216.16
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight216.16
XLogP32.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count1
Exact Mass216.05104734
Monoisotopic Mass216.05104734
Topological Polar Surface Area45.9 Ų
Heavy Atom Count15
Formal Charge0
Complexity270
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
Fr13274-01Compound Fr13274
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Fr13278-01Compound Fr13278
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Fr13211-01Compound Fr13211
Fr13251-01Compound Fr13251
Fr13471-01Compound Fr13471
Fr13272-01Compound Fr13272
Fr13671-01Compound Fr13671

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HY-U00358Compound 2
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HY-14176-01Compound E
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