1-[3-fluoro-2-(fluoromethyl)phenyl]cyclohexane-1-carboxylic acid

C14H16F2O2 — CID 117388729

IUPAC1-[3-fluoro-2-(fluoromethyl)phenyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(c2cccc(F)c2CF)CCCCC1
InChIInChI=1S/C14H16F2O2/c15-9-10-11(5-4-6-12(10)16)14(13(17)18)7-2-1-3-8-14/h4-6H,1-3,7-9H2,(H,17,18)
InChIKeyLVZDIJPSKSOBNR-UHFFFAOYSA-N
MW254.28 g/mol
LogP3.58
Rot. Bonds3

About 1-[3-fluoro-2-(fluoromethyl)phenyl]cyclohexane-1-carboxylic acid

1-[3-fluoro-2-(fluoromethyl)phenyl]cyclohexane-1-carboxylic acid (PubChem CID 117388729) has the molecular formula C14H16F2O2 and a molecular weight of 254.28 g/mol. Its IUPAC name is 1-[3-fluoro-2-(fluoromethyl)phenyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-fluoro-2-(fluoromethyl)phenyl]cyclohexane-1-carboxylic acid
PubChem CID117388729
Molecular FormulaC14H16F2O2
Molecular Weight254.28 g/mol
Exact Mass254.11
IUPAC Name1-[3-fluoro-2-(fluoromethyl)phenyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(c2cccc(F)c2CF)CCCCC1
InChIInChI=1S/C14H16F2O2/c15-9-10-11(5-4-6-12(10)16)14(13(17)18)7-2-1-3-8-14/h4-6H,1-3,7-9H2,(H,17,18)
InChIKeyLVZDIJPSKSOBNR-UHFFFAOYSA-N
XLogP3.58
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-[2-(fluoromethyl)-3-methoxyphenyl]cyclobutane-1-carboxylic acid
CID 117348893
1-(3-fluoro-2-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 117490420
1-[2-(difluoromethyl)-3-fluorophenyl]cyclobutane-1-carboxylic acid
CID 117361937
1-(2-aminophenyl)cyclohexane-1-carboxylic acid
CID 106702481
1-[2-(dimethylamino)-3-fluorophenyl]cyclobutane-1-carboxylic acid
CID 117114309
1-(2-amino-3-chlorophenyl)cyclohexane-1-carboxylic acid
CID 106702484
1-[2-(trifluoromethyl)phenyl]cyclopentane-1-carboxylic acid
CID 83412138
1-[1-(aminomethyl)cycloheptyl]-2-(2,6-difluorophenyl)ethanone
CID 114935488
1-(2-amino-5-fluorophenyl)cycloheptane-1-carboxylic acid
CID 106702511
1-(2,6-dihydroxyphenyl)cyclohexane-1-carboxylic acid
CID 117344540
1-(2,3,6-trifluorophenyl)cyclopentane-1-carboxylic acid
CID 83412127
1-(4-fluoro-2,5-dihydroxyphenyl)cyclohexane-1-carboxylic acid
CID 117388630

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-2-(fluoromethyl)phenyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[3-fluoro-2-(fluoromethyl)phenyl]cyclohexane-1-carboxylic acid (CID 117388729) is 1-[3-fluoro-2-(fluoromethyl)phenyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[3-fluoro-2-(fluoromethyl)phenyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[3-fluoro-2-(fluoromethyl)phenyl]cyclohexane-1-carboxylic acid is O=C(O)C1(c2cccc(F)c2CF)CCCCC1.
What is the InChIKey of 1-[3-fluoro-2-(fluoromethyl)phenyl]cyclohexane-1-carboxylic acid?
The InChIKey is LVZDIJPSKSOBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2O2/c15-9-10-11(5-4-6-12(10)16)14(13(17)18)7-2-1-3-8-14/h4-6H,1-3,7-9H2,(H,17,18).
What are the key properties of 1-[3-fluoro-2-(fluoromethyl)phenyl]cyclohexane-1-carboxylic acid?
1-[3-fluoro-2-(fluoromethyl)phenyl]cyclohexane-1-carboxylic acid has a molecular weight of 254.28 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-2-(fluoromethyl)phenyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 117388729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).