2-[4-cyano-2-(difluoromethyl)-6-methoxyphenyl]acetic acid

C11H9F2NO3 — CID 118838891

IUPAC2-[4-cyano-2-(difluoromethyl)-6-methoxyphenyl]acetic acid
SMILESCOc1cc(C#N)cc(C(F)F)c1CC(=O)O
InChIInChI=1S/C11H9F2NO3/c1-17-9-3-6(5-14)2-8(11(12)13)7(9)4-10(15)16/h2-3,11H,4H2,1H3,(H,15,16)
InChIKeyWSVUFCXSIJLXKA-UHFFFAOYSA-N
MW241.19 g/mol
LogP2.13
Rot. Bonds4

About 2-[4-cyano-2-(difluoromethyl)-6-methoxyphenyl]acetic acid

2-[4-cyano-2-(difluoromethyl)-6-methoxyphenyl]acetic acid (PubChem CID 118838891) has the molecular formula C11H9F2NO3 and a molecular weight of 241.19 g/mol. Its IUPAC name is 2-[4-cyano-2-(difluoromethyl)-6-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-cyano-2-(difluoromethyl)-6-methoxyphenyl]acetic acid
PubChem CID118838891
Molecular FormulaC11H9F2NO3
Molecular Weight241.19 g/mol
Exact Mass241.06
IUPAC Name2-[4-cyano-2-(difluoromethyl)-6-methoxyphenyl]acetic acid
SMILESCOc1cc(C#N)cc(C(F)F)c1CC(=O)O
InChIInChI=1S/C11H9F2NO3/c1-17-9-3-6(5-14)2-8(11(12)13)7(9)4-10(15)16/h2-3,11H,4H2,1H3,(H,15,16)
InChIKeyWSVUFCXSIJLXKA-UHFFFAOYSA-N
XLogP2.13
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.19
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-cyano-2-(difluoromethyl)-6-methoxybenzoic acid
CID 118827832
ethyl 2-[4-cyano-2-(difluoromethyl)-6-ethylphenyl]acetate
CID 134614501
2-[4-cyano-2-(difluoromethyl)-5-methoxy-3-pyridinyl]acetic acid
CID 118799601
2-(5-cyano-2-hydroxy-3-methoxyphenyl)propanoic acid
CID 117315216
ethyl 2-[2-(chloromethyl)-5-cyano-3-(difluoromethyl)phenyl]acetate
CID 134632100
ethyl 2-[2-(bromomethyl)-5-cyano-3-(difluoromethyl)phenyl]acetate
CID 134652599
2-[6-(difluoromethyl)-4-methoxy-2-methyl-3-pyridinyl]acetic acid
CID 133099700
2-[2-bromo-4-(difluoromethyl)-6-methoxy-3-pyridinyl]acetic acid
CID 119020607
2-[2-amino-5-cyano-3-(difluoromethoxy)phenyl]acetic acid
CID 171022441
3-(5-cyano-2-hydroxy-3-methoxyphenyl)-3-cyclopropylpropanoic acid
CID 117406906
methyl 5-cyano-3-(difluoromethyl)-2-hydroxybenzoate
CID 131561802
2-[2-cyano-4-(difluoromethyl)-6-iodo-3-pyridinyl]acetic acid
CID 119000555

Frequently Asked Questions

What is the IUPAC name of 2-[4-cyano-2-(difluoromethyl)-6-methoxyphenyl]acetic acid?
The IUPAC name of 2-[4-cyano-2-(difluoromethyl)-6-methoxyphenyl]acetic acid (CID 118838891) is 2-[4-cyano-2-(difluoromethyl)-6-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[4-cyano-2-(difluoromethyl)-6-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[4-cyano-2-(difluoromethyl)-6-methoxyphenyl]acetic acid is COc1cc(C#N)cc(C(F)F)c1CC(=O)O.
What is the InChIKey of 2-[4-cyano-2-(difluoromethyl)-6-methoxyphenyl]acetic acid?
The InChIKey is WSVUFCXSIJLXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2NO3/c1-17-9-3-6(5-14)2-8(11(12)13)7(9)4-10(15)16/h2-3,11H,4H2,1H3,(H,15,16).
What are the key properties of 2-[4-cyano-2-(difluoromethyl)-6-methoxyphenyl]acetic acid?
2-[4-cyano-2-(difluoromethyl)-6-methoxyphenyl]acetic acid has a molecular weight of 241.19 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-cyano-2-(difluoromethyl)-6-methoxyphenyl]acetic acid is sourced from PubChem (CID 118838891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).