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

C13H14F2O3 — CID 117393652

IUPAC1-(2,6-difluoro-3-methoxyphenyl)cyclopentane-1-carboxylic acid
SMILESCOc1ccc(F)c(C2(C(=O)O)CCCC2)c1F
InChIInChI=1S/C13H14F2O3/c1-18-9-5-4-8(14)10(11(9)15)13(12(16)17)6-2-3-7-13/h4-5H,2-3,6-7H2,1H3,(H,16,17)
InChIKeyQOYSUSHWNVIPPV-UHFFFAOYSA-N
MW256.25 g/mol
LogP2.87
Rot. Bonds3

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

1-(2,6-difluoro-3-methoxyphenyl)cyclopentane-1-carboxylic acid (PubChem CID 117393652) has the molecular formula C13H14F2O3 and a molecular weight of 256.25 g/mol. Its IUPAC name is 1-(2,6-difluoro-3-methoxyphenyl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2,6-difluoro-3-methoxyphenyl)cyclopentane-1-carboxylic acid
PubChem CID117393652
Molecular FormulaC13H14F2O3
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Name1-(2,6-difluoro-3-methoxyphenyl)cyclopentane-1-carboxylic acid
SMILESCOc1ccc(F)c(C2(C(=O)O)CCCC2)c1F
InChIInChI=1S/C13H14F2O3/c1-18-9-5-4-8(14)10(11(9)15)13(12(16)17)6-2-3-7-13/h4-5H,2-3,6-7H2,1H3,(H,16,17)
InChIKeyQOYSUSHWNVIPPV-UHFFFAOYSA-N
XLogP2.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-fluoro-3,6-dimethoxyphenyl)cyclobutane-1-carboxylic acid
CID 117388593
1-(6-chloro-2-fluoro-3-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 117462402
1-(2,3,6-trifluorophenyl)cyclopentane-1-carboxylic acid
CID 83412127
1-(2-fluoro-6-hydroxy-3-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 84790848
1-[2,6-difluoro-3-(methoxymethyl)phenyl]cyclobutane-1-carboxylic acid
CID 117393638
1-(2,6-difluoro-3-methylsulfanylphenyl)cyclobutane-1-carboxylic acid
CID 117399162
1-(2,6-difluoro-3-methoxyphenyl)cyclopropan-1-ol
CID 84775707
1-(2,6-difluoro-4-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117393686
1-(2,6-difluoro-3-methoxyphenyl)cyclohexan-1-amine
CID 84800959
1-(2,6-dimethoxy-3-methylphenyl)cyclopentane-1-carboxylic acid
CID 117415227
1-(3,4-difluoro-2-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 117428788
1-(5-chloro-2-methoxyphenyl)cycloheptane-1-carboxylic acid
CID 28937782

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluoro-3-methoxyphenyl)cyclopentane-1-carboxylic acid?
The IUPAC name of 1-(2,6-difluoro-3-methoxyphenyl)cyclopentane-1-carboxylic acid (CID 117393652) is 1-(2,6-difluoro-3-methoxyphenyl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-(2,6-difluoro-3-methoxyphenyl)cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-(2,6-difluoro-3-methoxyphenyl)cyclopentane-1-carboxylic acid is COc1ccc(F)c(C2(C(=O)O)CCCC2)c1F.
What is the InChIKey of 1-(2,6-difluoro-3-methoxyphenyl)cyclopentane-1-carboxylic acid?
The InChIKey is QOYSUSHWNVIPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2O3/c1-18-9-5-4-8(14)10(11(9)15)13(12(16)17)6-2-3-7-13/h4-5H,2-3,6-7H2,1H3,(H,16,17).
What are the key properties of 1-(2,6-difluoro-3-methoxyphenyl)cyclopentane-1-carboxylic acid?
1-(2,6-difluoro-3-methoxyphenyl)cyclopentane-1-carboxylic acid has a molecular weight of 256.25 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluoro-3-methoxyphenyl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 117393652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).