2-(5-cyano-2-methoxyphenyl)-2,2-difluoroacetic acid

C10H7F2NO3 — CID 106951147

IUPAC2-(5-cyano-2-methoxyphenyl)-2,2-difluoroacetic acid
SMILESCOc1ccc(C#N)cc1C(F)(F)C(=O)O
InChIInChI=1S/C10H7F2NO3/c1-16-8-3-2-6(5-13)4-7(8)10(11,12)9(14)15/h2-4H,1H3,(H,14,15)
InChIKeyDECHEHDDALMGTK-UHFFFAOYSA-N
MW227.17 g/mol
LogP1.74
Rot. Bonds3

About 2-(5-cyano-2-methoxyphenyl)-2,2-difluoroacetic acid

2-(5-cyano-2-methoxyphenyl)-2,2-difluoroacetic acid (PubChem CID 106951147) has the molecular formula C10H7F2NO3 and a molecular weight of 227.17 g/mol. Its IUPAC name is 2-(5-cyano-2-methoxyphenyl)-2,2-difluoroacetic acid.

Molecular Properties

Compound Name2-(5-cyano-2-methoxyphenyl)-2,2-difluoroacetic acid
PubChem CID106951147
Molecular FormulaC10H7F2NO3
Molecular Weight227.17 g/mol
Exact Mass227.04
IUPAC Name2-(5-cyano-2-methoxyphenyl)-2,2-difluoroacetic acid
SMILESCOc1ccc(C#N)cc1C(F)(F)C(=O)O
InChIInChI=1S/C10H7F2NO3/c1-16-8-3-2-6(5-13)4-7(8)10(11,12)9(14)15/h2-4H,1H3,(H,14,15)
InChIKeyDECHEHDDALMGTK-UHFFFAOYSA-N
XLogP1.74
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.17
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-cyano-2-(trifluoromethyl)phenoxy]-2,2-difluoroacetic acid
CID 115467547
2-(4-cyano-2-methoxyphenoxy)-2-methylpropanoic acid
CID 114992062
4-cyano-2-methoxy-6-(trifluoromethyl)benzoic acid
CID 118833498
(5-cyano-2-methoxyphenyl)carbamic acid
CID 91205767
2-(4-cyanoanilino)-2-(2,5-dimethoxyphenyl)propanoic acid
CID 54054061
4-(3-oxobutoxy)-3-(trifluoromethyl)benzonitrile
CID 115468237
4-acetyl-3-methoxy-5-(trifluoromethyl)benzonitrile
CID 171031262
methyl 2-[4-cyano-2-(trifluoromethyl)phenyl]acetate
CID 171028603
3-hydroxy-4-methoxybenzonitrile;methanol
CID 174363107
2-[2-(5-cyano-2-methoxyphenyl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 11210307
4-acetyl-3-methoxybenzonitrile
CID 70047109
2-(5-cyano-2-methoxyphenyl)pentanoic acid
CID 106951145

Frequently Asked Questions

What is the IUPAC name of 2-(5-cyano-2-methoxyphenyl)-2,2-difluoroacetic acid?
The IUPAC name of 2-(5-cyano-2-methoxyphenyl)-2,2-difluoroacetic acid (CID 106951147) is 2-(5-cyano-2-methoxyphenyl)-2,2-difluoroacetic acid.
What is the SMILES notation for 2-(5-cyano-2-methoxyphenyl)-2,2-difluoroacetic acid?
The canonical SMILES for 2-(5-cyano-2-methoxyphenyl)-2,2-difluoroacetic acid is COc1ccc(C#N)cc1C(F)(F)C(=O)O.
What is the InChIKey of 2-(5-cyano-2-methoxyphenyl)-2,2-difluoroacetic acid?
The InChIKey is DECHEHDDALMGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F2NO3/c1-16-8-3-2-6(5-13)4-7(8)10(11,12)9(14)15/h2-4H,1H3,(H,14,15).
What are the key properties of 2-(5-cyano-2-methoxyphenyl)-2,2-difluoroacetic acid?
2-(5-cyano-2-methoxyphenyl)-2,2-difluoroacetic acid has a molecular weight of 227.17 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-cyano-2-methoxyphenyl)-2,2-difluoroacetic acid is sourced from PubChem (CID 106951147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).