4-cyano-2-(3,5-difluorophenyl)-2-methylbutanoic acid

C12H11F2NO2 — CID 117049578

IUPAC4-cyano-2-(3,5-difluorophenyl)-2-methylbutanoic acid
SMILESCC(CCC#N)(C(=O)O)c1cc(F)cc(F)c1
InChIInChI=1S/C12H11F2NO2/c1-12(11(16)17,3-2-4-15)8-5-9(13)7-10(14)6-8/h5-7H,2-3H2,1H3,(H,16,17)
InChIKeyOFUJNZQBQJELEK-UHFFFAOYSA-N
MW239.22 g/mol
LogP2.61
Rot. Bonds4

About 4-cyano-2-(3,5-difluorophenyl)-2-methylbutanoic acid

4-cyano-2-(3,5-difluorophenyl)-2-methylbutanoic acid (PubChem CID 117049578) has the molecular formula C12H11F2NO2 and a molecular weight of 239.22 g/mol. Its IUPAC name is 4-cyano-2-(3,5-difluorophenyl)-2-methylbutanoic acid.

Molecular Properties

Compound Name4-cyano-2-(3,5-difluorophenyl)-2-methylbutanoic acid
PubChem CID117049578
Molecular FormulaC12H11F2NO2
Molecular Weight239.22 g/mol
Exact Mass239.08
IUPAC Name4-cyano-2-(3,5-difluorophenyl)-2-methylbutanoic acid
SMILESCC(CCC#N)(C(=O)O)c1cc(F)cc(F)c1
InChIInChI=1S/C12H11F2NO2/c1-12(11(16)17,3-2-4-15)8-5-9(13)7-10(14)6-8/h5-7H,2-3H2,1H3,(H,16,17)
InChIKeyOFUJNZQBQJELEK-UHFFFAOYSA-N
XLogP2.61
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.22
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-cyano-2-(3,5-difluorophenyl)-2-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3,5-difluorophenyl)-4-hydroxy-2-methylbutanoic acid
CID 117049901
2-(4-chlorophenyl)-4-cyano-2-methylbutanoic acid
CID 117049620
4-cyano-2-methyl-2-(2-methylphenyl)butanoic acid
CID 117049603
4-methyl-5-oxo-4-phenylhexanenitrile
CID 12751068
(2S)-2-(3,5-difluorophenyl)-2-hydroxypropanoic acid
CID 68847804
(2R)-2-amino-2-(3,5-difluorophenyl)propanoic acid
CID 91290117
ethyl 4-cyano-2-(2,4-difluorophenyl)-2-methylbutanoate
CID 117049641
4-hydroxy-2-methyl-2-(2,4,6-trifluorophenyl)butanoic acid
CID 117049910
3-(2-cyanopropan-2-yl)-5-fluorobenzoic acid
CID 68845403
ethyl 4-cyano-2-methyl-2-(2,3,4,5,6-pentafluorophenyl)butanoate
CID 117049634
4-amino-2-(4-cyanophenyl)-2-methylbutanoic acid
CID 117049839
N-(2-cyanoethyl)-2,4,6-trifluoro-N-methylbenzamide
CID 65098629

Frequently Asked Questions

What is the IUPAC name of 4-cyano-2-(3,5-difluorophenyl)-2-methylbutanoic acid?
The IUPAC name of 4-cyano-2-(3,5-difluorophenyl)-2-methylbutanoic acid (CID 117049578) is 4-cyano-2-(3,5-difluorophenyl)-2-methylbutanoic acid.
What is the SMILES notation for 4-cyano-2-(3,5-difluorophenyl)-2-methylbutanoic acid?
The canonical SMILES for 4-cyano-2-(3,5-difluorophenyl)-2-methylbutanoic acid is CC(CCC#N)(C(=O)O)c1cc(F)cc(F)c1.
What is the InChIKey of 4-cyano-2-(3,5-difluorophenyl)-2-methylbutanoic acid?
The InChIKey is OFUJNZQBQJELEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO2/c1-12(11(16)17,3-2-4-15)8-5-9(13)7-10(14)6-8/h5-7H,2-3H2,1H3,(H,16,17).
What are the key properties of 4-cyano-2-(3,5-difluorophenyl)-2-methylbutanoic acid?
4-cyano-2-(3,5-difluorophenyl)-2-methylbutanoic acid has a molecular weight of 239.22 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-2-(3,5-difluorophenyl)-2-methylbutanoic acid is sourced from PubChem (CID 117049578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).