1-(3,4-difluoro-2-methoxyphenyl)cyclohexane-1-carboxylic acid

C14H16F2O3 — CID 117428788

IUPAC1-(3,4-difluoro-2-methoxyphenyl)cyclohexane-1-carboxylic acid
SMILESCOc1c(C2(C(=O)O)CCCCC2)ccc(F)c1F
InChIInChI=1S/C14H16F2O3/c1-19-12-9(5-6-10(15)11(12)16)14(13(17)18)7-3-2-4-8-14/h5-6H,2-4,7-8H2,1H3,(H,17,18)
InChIKeyGOJYNJKCEVXCPE-UHFFFAOYSA-N
MW270.27 g/mol
LogP3.26
Rot. Bonds3

About 1-(3,4-difluoro-2-methoxyphenyl)cyclohexane-1-carboxylic acid

1-(3,4-difluoro-2-methoxyphenyl)cyclohexane-1-carboxylic acid (PubChem CID 117428788) has the molecular formula C14H16F2O3 and a molecular weight of 270.27 g/mol. Its IUPAC name is 1-(3,4-difluoro-2-methoxyphenyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3,4-difluoro-2-methoxyphenyl)cyclohexane-1-carboxylic acid
PubChem CID117428788
Molecular FormulaC14H16F2O3
Molecular Weight270.27 g/mol
Exact Mass270.11
IUPAC Name1-(3,4-difluoro-2-methoxyphenyl)cyclohexane-1-carboxylic acid
SMILESCOc1c(C2(C(=O)O)CCCCC2)ccc(F)c1F
InChIInChI=1S/C14H16F2O3/c1-19-12-9(5-6-10(15)11(12)16)14(13(17)18)7-3-2-4-8-14/h5-6H,2-4,7-8H2,1H3,(H,17,18)
InChIKeyGOJYNJKCEVXCPE-UHFFFAOYSA-N
XLogP3.26
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.27
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-fluoro-2,3-dimethoxyphenyl)cyclobutane-1-carboxylic acid
CID 117388602
1-(4-chloro-3-fluoro-2-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117434480
1-(3-fluoro-2-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 117490420
1-(3-fluoro-2-methoxy-4-methylphenyl)cyclopropane-1-carboxylic acid
CID 117321558
1-(2-fluoro-3,4-dimethoxy-5-methylphenyl)cyclohexane-1-carboxylic acid
CID 117477551
1-(3,5-difluoro-2-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117393688
1-(4-methoxy-1H-indol-5-yl)cyclohexane-1-carboxylic acid
CID 117435907
1-(2,6-difluoro-3-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117393652
1-(4-methoxy-2,3-dihydro-1H-inden-5-yl)cyclopentane-1-carboxylic acid
CID 117405081
1-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopentane-1-carboxylic acid
CID 117438584
1-(5-fluoro-3,4-dimethoxy-2-methylphenyl)cyclopentane-1-carboxylic acid
CID 117453646
1-(3-chloro-2,5-difluoro-6-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117469702

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluoro-2-methoxyphenyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(3,4-difluoro-2-methoxyphenyl)cyclohexane-1-carboxylic acid (CID 117428788) is 1-(3,4-difluoro-2-methoxyphenyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(3,4-difluoro-2-methoxyphenyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(3,4-difluoro-2-methoxyphenyl)cyclohexane-1-carboxylic acid is COc1c(C2(C(=O)O)CCCCC2)ccc(F)c1F.
What is the InChIKey of 1-(3,4-difluoro-2-methoxyphenyl)cyclohexane-1-carboxylic acid?
The InChIKey is GOJYNJKCEVXCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2O3/c1-19-12-9(5-6-10(15)11(12)16)14(13(17)18)7-3-2-4-8-14/h5-6H,2-4,7-8H2,1H3,(H,17,18).
What are the key properties of 1-(3,4-difluoro-2-methoxyphenyl)cyclohexane-1-carboxylic acid?
1-(3,4-difluoro-2-methoxyphenyl)cyclohexane-1-carboxylic acid has a molecular weight of 270.27 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluoro-2-methoxyphenyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 117428788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).