2-[(2,3-difluorophenyl)methyl]-3,3-dimethylbutanoic acid

C13H16F2O2 — CID 83135397

IUPAC2-[(2,3-difluorophenyl)methyl]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(Cc1cccc(F)c1F)C(=O)O
InChIInChI=1S/C13H16F2O2/c1-13(2,3)9(12(16)17)7-8-5-4-6-10(14)11(8)15/h4-6,9H,7H2,1-3H3,(H,16,17)
InChIKeyMFRBSQXLVZHJBG-UHFFFAOYSA-N
MW242.26 g/mol
LogP3.25
Rot. Bonds3

About 2-[(2,3-difluorophenyl)methyl]-3,3-dimethylbutanoic acid

2-[(2,3-difluorophenyl)methyl]-3,3-dimethylbutanoic acid (PubChem CID 83135397) has the molecular formula C13H16F2O2 and a molecular weight of 242.26 g/mol. Its IUPAC name is 2-[(2,3-difluorophenyl)methyl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[(2,3-difluorophenyl)methyl]-3,3-dimethylbutanoic acid
PubChem CID83135397
Molecular FormulaC13H16F2O2
Molecular Weight242.26 g/mol
Exact Mass242.11
IUPAC Name2-[(2,3-difluorophenyl)methyl]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(Cc1cccc(F)c1F)C(=O)O
InChIInChI=1S/C13H16F2O2/c1-13(2,3)9(12(16)17)7-8-5-4-6-10(14)11(8)15/h4-6,9H,7H2,1-3H3,(H,16,17)
InChIKeyMFRBSQXLVZHJBG-UHFFFAOYSA-N
XLogP3.25
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.26
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 2-[(2,3-difluorophenyl)methyl]-3,3-dimethylbutanoic 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-[(2-fluorophenyl)methyl]-3,3-dimethylbutanoic acid
CID 83137365
3-(2,3-difluorophenyl)-2-methylpropanoic acid
CID 61130457
2-[(2-chlorophenyl)methyl]-3,3-dimethylbutanoic acid
CID 83138130
4-amino-2-[(2,3-difluorophenyl)methyl]butanoic acid
CID 104680993
1-(2,3-difluorophenyl)-4,4-dimethylpentan-2-ol
CID 63891069
1-(2,3-difluorophenyl)-4-methylpent-3-en-2-ol
CID 115817051
1,3-bis(2,3-difluorophenyl)propan-2-ol
CID 115788900
2-(2,3-difluorophenyl)acetic acid;hydrochloride
CID 172702403
1-(2,3-difluorophenyl)-3-methoxy-4,4-dimethylpentan-2-ol
CID 116713005
2-(4-bromophenyl)-3-(2,3-difluorophenyl)propanoic acid
CID 79440089
2-[(4-bromophenyl)methyl]-3-(2,3-difluorophenyl)propanoic acid
CID 60794207
methyl 2-chloro-3-(2,3-difluorophenyl)propanoate
CID 83195193

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-difluorophenyl)methyl]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[(2,3-difluorophenyl)methyl]-3,3-dimethylbutanoic acid (CID 83135397) is 2-[(2,3-difluorophenyl)methyl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[(2,3-difluorophenyl)methyl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[(2,3-difluorophenyl)methyl]-3,3-dimethylbutanoic acid is CC(C)(C)C(Cc1cccc(F)c1F)C(=O)O.
What is the InChIKey of 2-[(2,3-difluorophenyl)methyl]-3,3-dimethylbutanoic acid?
The InChIKey is MFRBSQXLVZHJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O2/c1-13(2,3)9(12(16)17)7-8-5-4-6-10(14)11(8)15/h4-6,9H,7H2,1-3H3,(H,16,17).
What are the key properties of 2-[(2,3-difluorophenyl)methyl]-3,3-dimethylbutanoic acid?
2-[(2,3-difluorophenyl)methyl]-3,3-dimethylbutanoic acid has a molecular weight of 242.26 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-difluorophenyl)methyl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 83135397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).