1-(4,5-difluoro-2-methylphenyl)cyclohexane-1-carboxylic acid

C14H16F2O2 — CID 117388740

IUPAC1-(4,5-difluoro-2-methylphenyl)cyclohexane-1-carboxylic acid
SMILESCc1cc(F)c(F)cc1C1(C(=O)O)CCCCC1
InChIInChI=1S/C14H16F2O2/c1-9-7-11(15)12(16)8-10(9)14(13(17)18)5-3-2-4-6-14/h7-8H,2-6H2,1H3,(H,17,18)
InChIKeyROAYCTONSYEGAA-UHFFFAOYSA-N
MW254.28 g/mol
LogP3.56
Rot. Bonds2

About 1-(4,5-difluoro-2-methylphenyl)cyclohexane-1-carboxylic acid

1-(4,5-difluoro-2-methylphenyl)cyclohexane-1-carboxylic acid (PubChem CID 117388740) has the molecular formula C14H16F2O2 and a molecular weight of 254.28 g/mol. Its IUPAC name is 1-(4,5-difluoro-2-methylphenyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4,5-difluoro-2-methylphenyl)cyclohexane-1-carboxylic acid
PubChem CID117388740
Molecular FormulaC14H16F2O2
Molecular Weight254.28 g/mol
Exact Mass254.11
IUPAC Name1-(4,5-difluoro-2-methylphenyl)cyclohexane-1-carboxylic acid
SMILESCc1cc(F)c(F)cc1C1(C(=O)O)CCCCC1
InChIInChI=1S/C14H16F2O2/c1-9-7-11(15)12(16)8-10(9)14(13(17)18)5-3-2-4-6-14/h7-8H,2-6H2,1H3,(H,17,18)
InChIKeyROAYCTONSYEGAA-UHFFFAOYSA-N
XLogP3.56
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 ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

5-(1-carboxycyclohexyl)-2-fluoro-4-methylbenzoic acid
CID 117449792
1-(5-fluoro-4-hydroxy-2-methylphenyl)cyclopentane-1-carboxylic acid
CID 84799147
1-(5-fluoro-2-methylphenyl)cyclohexane-1-carboxylic acid
CID 117344962
1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxylic acid
CID 117442442
1-(4-fluoro-2-formyl-5-methylphenyl)cyclobutane-1-carboxylic acid
CID 117344418
1-(2-fluoro-3,4-dihydroxy-5-methylphenyl)cyclohexane-1-carboxylic acid
CID 117424291
5-(1-carboxycyclobutyl)-4-fluoro-2-methylbenzoic acid
CID 117383281
1-(2-fluoro-4-methoxy-5-methylphenyl)cyclohexane-1-carboxylic acid
CID 117419815
1-(4-chloro-2,5-difluorophenyl)cyclohexane-1-carboxylic acid
CID 117439170
1-(5-fluoro-3,4-dimethoxy-2-methylphenyl)cyclopentane-1-carboxylic acid
CID 117453646
1-(2,5-difluoro-3,6-dimethylphenyl)cyclopentane-1-carboxylic acid
CID 117388765
1-(3-chloro-2,4,5-trifluorophenyl)cyclohexane-1-carboxylic acid
CID 117114085

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-difluoro-2-methylphenyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(4,5-difluoro-2-methylphenyl)cyclohexane-1-carboxylic acid (CID 117388740) is 1-(4,5-difluoro-2-methylphenyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(4,5-difluoro-2-methylphenyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(4,5-difluoro-2-methylphenyl)cyclohexane-1-carboxylic acid is Cc1cc(F)c(F)cc1C1(C(=O)O)CCCCC1.
What is the InChIKey of 1-(4,5-difluoro-2-methylphenyl)cyclohexane-1-carboxylic acid?
The InChIKey is ROAYCTONSYEGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2O2/c1-9-7-11(15)12(16)8-10(9)14(13(17)18)5-3-2-4-6-14/h7-8H,2-6H2,1H3,(H,17,18).
What are the key properties of 1-(4,5-difluoro-2-methylphenyl)cyclohexane-1-carboxylic acid?
1-(4,5-difluoro-2-methylphenyl)cyclohexane-1-carboxylic acid has a molecular weight of 254.28 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-difluoro-2-methylphenyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 117388740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).