2-(2-cyano-3-methylphenyl)-2,2-difluoroacetic acid

C10H7F2NO2 — CID 166132516

IUPAC2-(2-cyano-3-methylphenyl)-2,2-difluoroacetic acid
SMILESCc1cccc(C(F)(F)C(=O)O)c1C#N
InChIInChI=1S/C10H7F2NO2/c1-6-3-2-4-8(7(6)5-13)10(11,12)9(14)15/h2-4H,1H3,(H,14,15)
InChIKeyCVNSCOGLIKOLGL-UHFFFAOYSA-N
MW211.17 g/mol
LogP2.04
Rot. Bonds2

About 2-(2-cyano-3-methylphenyl)-2,2-difluoroacetic acid

2-(2-cyano-3-methylphenyl)-2,2-difluoroacetic acid (PubChem CID 166132516) has the molecular formula C10H7F2NO2 and a molecular weight of 211.17 g/mol. Its IUPAC name is 2-(2-cyano-3-methylphenyl)-2,2-difluoroacetic acid.

Molecular Properties

Compound Name2-(2-cyano-3-methylphenyl)-2,2-difluoroacetic acid
PubChem CID166132516
Molecular FormulaC10H7F2NO2
Molecular Weight211.17 g/mol
Exact Mass211.04
IUPAC Name2-(2-cyano-3-methylphenyl)-2,2-difluoroacetic acid
SMILESCc1cccc(C(F)(F)C(=O)O)c1C#N
InChIInChI=1S/C10H7F2NO2/c1-6-3-2-4-8(7(6)5-13)10(11,12)9(14)15/h2-4H,1H3,(H,14,15)
InChIKeyCVNSCOGLIKOLGL-UHFFFAOYSA-N
XLogP2.04
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.17
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyano-3-methylphenyl)-2,2-difluoroacetic acid?
The IUPAC name of 2-(2-cyano-3-methylphenyl)-2,2-difluoroacetic acid (CID 166132516) is 2-(2-cyano-3-methylphenyl)-2,2-difluoroacetic acid.
What is the SMILES notation for 2-(2-cyano-3-methylphenyl)-2,2-difluoroacetic acid?
The canonical SMILES for 2-(2-cyano-3-methylphenyl)-2,2-difluoroacetic acid is Cc1cccc(C(F)(F)C(=O)O)c1C#N.
What is the InChIKey of 2-(2-cyano-3-methylphenyl)-2,2-difluoroacetic acid?
The InChIKey is CVNSCOGLIKOLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F2NO2/c1-6-3-2-4-8(7(6)5-13)10(11,12)9(14)15/h2-4H,1H3,(H,14,15).
What are the key properties of 2-(2-cyano-3-methylphenyl)-2,2-difluoroacetic acid?
2-(2-cyano-3-methylphenyl)-2,2-difluoroacetic acid has a molecular weight of 211.17 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyano-3-methylphenyl)-2,2-difluoroacetic acid is sourced from PubChem (CID 166132516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).