1-(2-fluoro-3,4-dimethoxy-5-methylphenyl)cyclohexane-1-carboxylic acid

C16H21FO4 — CID 117477551

IUPAC1-(2-fluoro-3,4-dimethoxy-5-methylphenyl)cyclohexane-1-carboxylic acid
SMILESCOc1c(C)cc(C2(C(=O)O)CCCCC2)c(F)c1OC
InChIInChI=1S/C16H21FO4/c1-10-9-11(12(17)14(21-3)13(10)20-2)16(15(18)19)7-5-4-6-8-16/h9H,4-8H2,1-3H3,(H,18,19)
InChIKeyVNRBCLSJUGBXLN-UHFFFAOYSA-N
MW296.34 g/mol
LogP3.44
Rot. Bonds4

About 1-(2-fluoro-3,4-dimethoxy-5-methylphenyl)cyclohexane-1-carboxylic acid

1-(2-fluoro-3,4-dimethoxy-5-methylphenyl)cyclohexane-1-carboxylic acid (PubChem CID 117477551) has the molecular formula C16H21FO4 and a molecular weight of 296.34 g/mol. Its IUPAC name is 1-(2-fluoro-3,4-dimethoxy-5-methylphenyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-fluoro-3,4-dimethoxy-5-methylphenyl)cyclohexane-1-carboxylic acid
PubChem CID117477551
Molecular FormulaC16H21FO4
Molecular Weight296.34 g/mol
Exact Mass296.14
IUPAC Name1-(2-fluoro-3,4-dimethoxy-5-methylphenyl)cyclohexane-1-carboxylic acid
SMILESCOc1c(C)cc(C2(C(=O)O)CCCCC2)c(F)c1OC
InChIInChI=1S/C16H21FO4/c1-10-9-11(12(17)14(21-3)13(10)20-2)16(15(18)19)7-5-4-6-8-16/h9H,4-8H2,1-3H3,(H,18,19)
InChIKeyVNRBCLSJUGBXLN-UHFFFAOYSA-N
XLogP3.44
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-fluoro-2-methoxy-3-methylphenyl)cyclohexane-1-carboxylic acid
CID 117419827
1-(2-fluoro-3,4-dihydroxy-5-methylphenyl)cyclohexane-1-carboxylic acid
CID 117424291
1-(2-fluoro-4-methoxy-5-methylphenyl)cyclohexane-1-carboxylic acid
CID 117419815
1-(4-fluoro-3-methoxy-2,5-dimethylphenyl)cyclopropane-1-carboxylic acid
CID 84799155
1-(2-fluoro-6-methoxy-3,5-dimethylphenyl)cyclopropane-1-carboxylic acid
CID 84799157
1-(5-fluoro-3,4-dimethoxy-2-methylphenyl)cyclopentane-1-carboxylic acid
CID 117453646
1-(3,4-difluoro-2-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 117428788
1-(3-fluoro-2-hydroxy-4,5-dimethoxyphenyl)cyclohexane-1-carboxylic acid
CID 117480789
1-(2-fluoro-4-methoxy-5-methylphenyl)cyclobutane-1-carboxylic acid
CID 117348898
1-(4,5-difluoro-2-methylphenyl)cyclohexane-1-carboxylic acid
CID 117388740
1-(3,5-difluoro-2-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117393688
1-(3-fluoro-2-methoxy-4-methylphenyl)cyclopropane-1-carboxylic acid
CID 117321558

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-3,4-dimethoxy-5-methylphenyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(2-fluoro-3,4-dimethoxy-5-methylphenyl)cyclohexane-1-carboxylic acid (CID 117477551) is 1-(2-fluoro-3,4-dimethoxy-5-methylphenyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(2-fluoro-3,4-dimethoxy-5-methylphenyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(2-fluoro-3,4-dimethoxy-5-methylphenyl)cyclohexane-1-carboxylic acid is COc1c(C)cc(C2(C(=O)O)CCCCC2)c(F)c1OC.
What is the InChIKey of 1-(2-fluoro-3,4-dimethoxy-5-methylphenyl)cyclohexane-1-carboxylic acid?
The InChIKey is VNRBCLSJUGBXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FO4/c1-10-9-11(12(17)14(21-3)13(10)20-2)16(15(18)19)7-5-4-6-8-16/h9H,4-8H2,1-3H3,(H,18,19).
What are the key properties of 1-(2-fluoro-3,4-dimethoxy-5-methylphenyl)cyclohexane-1-carboxylic acid?
1-(2-fluoro-3,4-dimethoxy-5-methylphenyl)cyclohexane-1-carboxylic acid has a molecular weight of 296.34 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-3,4-dimethoxy-5-methylphenyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 117477551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).