2-[(3-chloro-4-fluorophenyl)methyl]-3,3-dimethylbutanoic acid

C13H16ClFO2 — CID 103038739

IUPAC2-[(3-chloro-4-fluorophenyl)methyl]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(Cc1ccc(F)c(Cl)c1)C(=O)O
InChIInChI=1S/C13H16ClFO2/c1-13(2,3)9(12(16)17)6-8-4-5-11(15)10(14)7-8/h4-5,7,9H,6H2,1-3H3,(H,16,17)
InChIKeyMYGBLQUOJNWHBD-UHFFFAOYSA-N
MW258.72 g/mol
LogP3.77
Rot. Bonds3

About 2-[(3-chloro-4-fluorophenyl)methyl]-3,3-dimethylbutanoic acid

2-[(3-chloro-4-fluorophenyl)methyl]-3,3-dimethylbutanoic acid (PubChem CID 103038739) has the molecular formula C13H16ClFO2 and a molecular weight of 258.72 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)methyl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)methyl]-3,3-dimethylbutanoic acid
PubChem CID103038739
Molecular FormulaC13H16ClFO2
Molecular Weight258.72 g/mol
Exact Mass258.08
IUPAC Name2-[(3-chloro-4-fluorophenyl)methyl]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(Cc1ccc(F)c(Cl)c1)C(=O)O
InChIInChI=1S/C13H16ClFO2/c1-13(2,3)9(12(16)17)6-8-4-5-11(15)10(14)7-8/h4-5,7,9H,6H2,1-3H3,(H,16,17)
InChIKeyMYGBLQUOJNWHBD-UHFFFAOYSA-N
XLogP3.77
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.72
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

Benzeneacetic acid, 4-chloro-alpha-(1-methylethyl)-
CID 16197
1-(p-Chlorophenyl)cyclobutanecarboxylic acid
CID 602761
3-Chlorophenylacetic acid
CID 15879
3-(3-Chlorophenyl)propanoic acid
CID 177164
beta-(p-Chlorophenyl)propionic acid
CID 123137
1-(4-Chlorophenyl)cyclopentanecarboxylic acid
CID 97447
1-(3-Chlorophenyl)cyclobutanecarboxylic acid
CID 644449
3-(4-Chlorophenyl) glutarate
CID 607276
1-(p-Chlorophenyl)cyclopropanecarboxylic acid
CID 98606
3-(2-Chlorophenyl)propanoic acid
CID 95676
1-(4-Chlorophenyl)cyclohexanecarboxylic acid
CID 100873
2-Chloro-6-fluorophenylacetic acid
CID 123464

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-3,3-dimethylbutanoic acid (CID 103038739) is 2-[(3-chloro-4-fluorophenyl)methyl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)methyl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)methyl]-3,3-dimethylbutanoic acid is CC(C)(C)C(Cc1ccc(F)c(Cl)c1)C(=O)O.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)methyl]-3,3-dimethylbutanoic acid?
The InChIKey is MYGBLQUOJNWHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFO2/c1-13(2,3)9(12(16)17)6-8-4-5-11(15)10(14)7-8/h4-5,7,9H,6H2,1-3H3,(H,16,17).
What are the key properties of 2-[(3-chloro-4-fluorophenyl)methyl]-3,3-dimethylbutanoic acid?
2-[(3-chloro-4-fluorophenyl)methyl]-3,3-dimethylbutanoic acid has a molecular weight of 258.72 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorophenyl)methyl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 103038739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).