1-[2-(difluoromethyl)-3-methoxyphenyl]cyclohexane-1-carboxylic acid

C15H18F2O3 — CID 117457679

IUPAC1-[2-(difluoromethyl)-3-methoxyphenyl]cyclohexane-1-carboxylic acid
SMILESCOc1cccc(C2(C(=O)O)CCCCC2)c1C(F)F
InChIInChI=1S/C15H18F2O3/c1-20-11-7-5-6-10(12(11)13(16)17)15(14(18)19)8-3-2-4-9-15/h5-7,13H,2-4,8-9H2,1H3,(H,18,19)
InChIKeyNCDKBUYOSGYCHJ-UHFFFAOYSA-N
MW284.30 g/mol
LogP3.92
Rot. Bonds4

About 1-[2-(difluoromethyl)-3-methoxyphenyl]cyclohexane-1-carboxylic acid

1-[2-(difluoromethyl)-3-methoxyphenyl]cyclohexane-1-carboxylic acid (PubChem CID 117457679) has the molecular formula C15H18F2O3 and a molecular weight of 284.30 g/mol. Its IUPAC name is 1-[2-(difluoromethyl)-3-methoxyphenyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-(difluoromethyl)-3-methoxyphenyl]cyclohexane-1-carboxylic acid
PubChem CID117457679
Molecular FormulaC15H18F2O3
Molecular Weight284.30 g/mol
Exact Mass284.12
IUPAC Name1-[2-(difluoromethyl)-3-methoxyphenyl]cyclohexane-1-carboxylic acid
SMILESCOc1cccc(C2(C(=O)O)CCCCC2)c1C(F)F
InChIInChI=1S/C15H18F2O3/c1-20-11-7-5-6-10(12(11)13(16)17)15(14(18)19)8-3-2-4-9-15/h5-7,13H,2-4,8-9H2,1H3,(H,18,19)
InChIKeyNCDKBUYOSGYCHJ-UHFFFAOYSA-N
XLogP3.92
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.30
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(difluoromethyl)-3-methoxyphenyl]cyclobutane-1-carboxylic acid
CID 117393640
1-[2-(1-fluoroethyl)-3-methoxyphenyl]cyclobutane-1-carboxylic acid
CID 117383748
1-(2-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 23151680
1-(2-hydroxy-3-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117344782
1-[2-(difluoromethyl)-6-methoxyphenyl]cyclopentane-1-carboxylic acid
CID 117428762
1-[2-(difluoromethyl)-3-fluorophenyl]cyclobutane-1-carboxylic acid
CID 117361937
1-[2-(fluoromethyl)-3-methoxyphenyl]cyclobutane-1-carboxylic acid
CID 117348893
[1-[2-(difluoromethyl)-3-methoxyphenyl]cyclopentyl]methanamine
CID 117391291
1-(2-cyclopropyloxy-3-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 117469164
1-(2-methoxy-3-propan-2-ylphenyl)cyclohexane-1-carboxylic acid
CID 117442750
1-[3-(1-fluoroethyl)-2-methoxyphenyl]cyclobutane-1-carboxylic acid
CID 117383747
1-[4-(difluoromethyl)-2,5-dimethoxyphenyl]cyclobutane-1-carboxylic acid
CID 117461580

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethyl)-3-methoxyphenyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[2-(difluoromethyl)-3-methoxyphenyl]cyclohexane-1-carboxylic acid (CID 117457679) is 1-[2-(difluoromethyl)-3-methoxyphenyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[2-(difluoromethyl)-3-methoxyphenyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[2-(difluoromethyl)-3-methoxyphenyl]cyclohexane-1-carboxylic acid is COc1cccc(C2(C(=O)O)CCCCC2)c1C(F)F.
What is the InChIKey of 1-[2-(difluoromethyl)-3-methoxyphenyl]cyclohexane-1-carboxylic acid?
The InChIKey is NCDKBUYOSGYCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2O3/c1-20-11-7-5-6-10(12(11)13(16)17)15(14(18)19)8-3-2-4-9-15/h5-7,13H,2-4,8-9H2,1H3,(H,18,19).
What are the key properties of 1-[2-(difluoromethyl)-3-methoxyphenyl]cyclohexane-1-carboxylic acid?
1-[2-(difluoromethyl)-3-methoxyphenyl]cyclohexane-1-carboxylic acid has a molecular weight of 284.30 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethyl)-3-methoxyphenyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 117457679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).