1-[(3-chloro-2-fluorophenyl)methyl]-3-methylcyclopentane-1-carboxylic acid

C14H16ClFO2 — CID 102863494

IUPAC1-[(3-chloro-2-fluorophenyl)methyl]-3-methylcyclopentane-1-carboxylic acid
SMILESCC1CCC(Cc2cccc(Cl)c2F)(C(=O)O)C1
InChIInChI=1S/C14H16ClFO2/c1-9-5-6-14(7-9,13(17)18)8-10-3-2-4-11(15)12(10)16/h2-4,9H,5-8H2,1H3,(H,17,18)
InChIKeyVRIKYYXDKAGMCF-UHFFFAOYSA-N
MW270.73 g/mol
LogP3.91
Rot. Bonds3

About 1-[(3-chloro-2-fluorophenyl)methyl]-3-methylcyclopentane-1-carboxylic acid

1-[(3-chloro-2-fluorophenyl)methyl]-3-methylcyclopentane-1-carboxylic acid (PubChem CID 102863494) has the molecular formula C14H16ClFO2 and a molecular weight of 270.73 g/mol. Its IUPAC name is 1-[(3-chloro-2-fluorophenyl)methyl]-3-methylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(3-chloro-2-fluorophenyl)methyl]-3-methylcyclopentane-1-carboxylic acid
PubChem CID102863494
Molecular FormulaC14H16ClFO2
Molecular Weight270.73 g/mol
Exact Mass270.08
IUPAC Name1-[(3-chloro-2-fluorophenyl)methyl]-3-methylcyclopentane-1-carboxylic acid
SMILESCC1CCC(Cc2cccc(Cl)c2F)(C(=O)O)C1
InChIInChI=1S/C14H16ClFO2/c1-9-5-6-14(7-9,13(17)18)8-10-3-2-4-11(15)12(10)16/h2-4,9H,5-8H2,1H3,(H,17,18)
InChIKeyVRIKYYXDKAGMCF-UHFFFAOYSA-N
XLogP3.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.73
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-(3-Chlorophenyl)propanoic acid
CID 177164
2-(3-Chlorophenyl)-3-methylbutanoic acid
CID 12873600
rac-(1R,2R)-2-(3-chlorophenyl)cyclopropane-1-carboxylic acid
CID 11206387
(2S)-2-(3-Chlorophenyl)propanoic acid
CID 11074079
3-(2-Chlorophenyl)-2-methylpropanoic acid
CID 11252613
Hydrocinnamic acid, p-chloro-beta,beta-dimethyl-
CID 39173
Benzenebutanoic acid, 3-chloro-4-(1-methylethyl)-
CID 208672
Benzenebutanoic acid, 3-chloro-4-(1,1-dimethylethyl)-
CID 208679
2-(3-Chlorophenyl)propanoic acid
CID 13109535
2-(3-Chlorophenyl)-2-methylpropanoic acid
CID 15582644
4-(4-Chlorophenyl)-3-methylbutanoic acid
CID 20497039
3-(4-Chloro-3-fluorophenyl)propanoic acid
CID 4680108

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-2-fluorophenyl)methyl]-3-methylcyclopentane-1-carboxylic acid?
The IUPAC name of 1-[(3-chloro-2-fluorophenyl)methyl]-3-methylcyclopentane-1-carboxylic acid (CID 102863494) is 1-[(3-chloro-2-fluorophenyl)methyl]-3-methylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[(3-chloro-2-fluorophenyl)methyl]-3-methylcyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[(3-chloro-2-fluorophenyl)methyl]-3-methylcyclopentane-1-carboxylic acid is CC1CCC(Cc2cccc(Cl)c2F)(C(=O)O)C1.
What is the InChIKey of 1-[(3-chloro-2-fluorophenyl)methyl]-3-methylcyclopentane-1-carboxylic acid?
The InChIKey is VRIKYYXDKAGMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFO2/c1-9-5-6-14(7-9,13(17)18)8-10-3-2-4-11(15)12(10)16/h2-4,9H,5-8H2,1H3,(H,17,18).
What are the key properties of 1-[(3-chloro-2-fluorophenyl)methyl]-3-methylcyclopentane-1-carboxylic acid?
1-[(3-chloro-2-fluorophenyl)methyl]-3-methylcyclopentane-1-carboxylic acid has a molecular weight of 270.73 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-2-fluorophenyl)methyl]-3-methylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 102863494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).