1-(2,5-difluoro-3,6-dimethylphenyl)cyclopentane-1-carboxylic acid

C14H16F2O2 — CID 117388765

IUPAC1-(2,5-difluoro-3,6-dimethylphenyl)cyclopentane-1-carboxylic acid
SMILESCc1cc(F)c(C)c(C2(C(=O)O)CCCC2)c1F
InChIInChI=1S/C14H16F2O2/c1-8-7-10(15)9(2)11(12(8)16)14(13(17)18)5-3-4-6-14/h7H,3-6H2,1-2H3,(H,17,18)
InChIKeyCHIXAXNZVXVZSY-UHFFFAOYSA-N
MW254.28 g/mol
LogP3.48
Rot. Bonds2

About 1-(2,5-difluoro-3,6-dimethylphenyl)cyclopentane-1-carboxylic acid

1-(2,5-difluoro-3,6-dimethylphenyl)cyclopentane-1-carboxylic acid (PubChem CID 117388765) has the molecular formula C14H16F2O2 and a molecular weight of 254.28 g/mol. Its IUPAC name is 1-(2,5-difluoro-3,6-dimethylphenyl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2,5-difluoro-3,6-dimethylphenyl)cyclopentane-1-carboxylic acid
PubChem CID117388765
Molecular FormulaC14H16F2O2
Molecular Weight254.28 g/mol
Exact Mass254.11
IUPAC Name1-(2,5-difluoro-3,6-dimethylphenyl)cyclopentane-1-carboxylic acid
SMILESCc1cc(F)c(C)c(C2(C(=O)O)CCCC2)c1F
InChIInChI=1S/C14H16F2O2/c1-8-7-10(15)9(2)11(12(8)16)14(13(17)18)5-3-4-6-14/h7H,3-6H2,1-2H3,(H,17,18)
InChIKeyCHIXAXNZVXVZSY-UHFFFAOYSA-N
XLogP3.48
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3-chloro-2,6-difluoro-5-methylphenyl)cyclopentane-1-carboxylic acid
CID 117439165
1-(3-fluoro-6-hydroxy-2-methylphenyl)cyclopentane-1-carboxylic acid
CID 117348923
1-(4,5-difluoro-2-methylphenyl)cyclohexane-1-carboxylic acid
CID 117388740
1-(3-bromo-2,6-difluoro-5-methylphenyl)cyclopropane-1-carboxylic acid
CID 117469962
1-(3-fluoro-6-hydroxy-2-methylphenyl)cyclobutane-1-carboxylic acid
CID 117321649
1-(3-chloro-5-fluoro-2-hydroxy-6-methylphenyl)cyclopropane-1-carboxylic acid
CID 117363584
1-(2,3,6-trifluorophenyl)cyclopentane-1-carboxylic acid
CID 83412127
1-(2-fluoro-6-methoxy-3,5-dimethylphenyl)cyclopropane-1-carboxylic acid
CID 84799157
1-(2,6-difluoro-4-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117393686
1-(4-fluoro-2-hydroxy-3-methoxy-6-methylphenyl)cyclobutane-1-carboxylic acid
CID 117388603
5-(1-carboxycyclohexyl)-2-fluoro-4-methylbenzoic acid
CID 117449792
1-(3,4,5-trimethylphenyl)cyclopentane-1-carboxylic acid
CID 117336685

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluoro-3,6-dimethylphenyl)cyclopentane-1-carboxylic acid?
The IUPAC name of 1-(2,5-difluoro-3,6-dimethylphenyl)cyclopentane-1-carboxylic acid (CID 117388765) is 1-(2,5-difluoro-3,6-dimethylphenyl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-(2,5-difluoro-3,6-dimethylphenyl)cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-(2,5-difluoro-3,6-dimethylphenyl)cyclopentane-1-carboxylic acid is Cc1cc(F)c(C)c(C2(C(=O)O)CCCC2)c1F.
What is the InChIKey of 1-(2,5-difluoro-3,6-dimethylphenyl)cyclopentane-1-carboxylic acid?
The InChIKey is CHIXAXNZVXVZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2O2/c1-8-7-10(15)9(2)11(12(8)16)14(13(17)18)5-3-4-6-14/h7H,3-6H2,1-2H3,(H,17,18).
What are the key properties of 1-(2,5-difluoro-3,6-dimethylphenyl)cyclopentane-1-carboxylic acid?
1-(2,5-difluoro-3,6-dimethylphenyl)cyclopentane-1-carboxylic acid has a molecular weight of 254.28 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluoro-3,6-dimethylphenyl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 117388765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).