1-[3-chloro-2-(1,1-difluoroethyl)phenyl]cyclohexane-1-carboxylic acid

C15H17ClF2O2 — CID 117487556

IUPAC1-[3-chloro-2-(1,1-difluoroethyl)phenyl]cyclohexane-1-carboxylic acid
SMILESCC(F)(F)c1c(Cl)cccc1C1(C(=O)O)CCCCC1
InChIInChI=1S/C15H17ClF2O2/c1-14(17,18)12-10(6-5-7-11(12)16)15(13(19)20)8-3-2-4-9-15/h5-7H,2-4,8-9H2,1H3,(H,19,20)
InChIKeyJZGYDNIVYVUFMU-UHFFFAOYSA-N
MW302.75 g/mol
LogP4.74
Rot. Bonds3

About 1-[3-chloro-2-(1,1-difluoroethyl)phenyl]cyclohexane-1-carboxylic acid

1-[3-chloro-2-(1,1-difluoroethyl)phenyl]cyclohexane-1-carboxylic acid (PubChem CID 117487556) has the molecular formula C15H17ClF2O2 and a molecular weight of 302.75 g/mol. Its IUPAC name is 1-[3-chloro-2-(1,1-difluoroethyl)phenyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-chloro-2-(1,1-difluoroethyl)phenyl]cyclohexane-1-carboxylic acid
PubChem CID117487556
Molecular FormulaC15H17ClF2O2
Molecular Weight302.75 g/mol
Exact Mass302.09
IUPAC Name1-[3-chloro-2-(1,1-difluoroethyl)phenyl]cyclohexane-1-carboxylic acid
SMILESCC(F)(F)c1c(Cl)cccc1C1(C(=O)O)CCCCC1
InChIInChI=1S/C15H17ClF2O2/c1-14(17,18)12-10(6-5-7-11(12)16)15(13(19)20)8-3-2-4-9-15/h5-7H,2-4,8-9H2,1H3,(H,19,20)
InChIKeyJZGYDNIVYVUFMU-UHFFFAOYSA-N
XLogP4.74
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.75
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2-amino-3-chlorophenyl)cyclohexane-1-carboxylic acid
CID 106702484
1-(3-chloro-2-hydroxyphenyl)cyclobutane-1-carboxylic acid
CID 82618262
1-[3-chloro-2-(1-fluoroethyl)phenyl]cyclobutane-1-carboxylic acid
CID 117395054
1-[2-(2,2-difluoropropyl)phenyl]cyclohexane-1-carboxylic acid
CID 117453717
1-(2-chloro-4-methylphenyl)cyclopentane-1-carboxylic acid
CID 117349897
1-(2-chloro-6-methylsulfonylphenyl)cyclopentane-1-carboxylic acid
CID 117487595
1-[2-chloro-6-(dimethylamino)phenyl]cyclohexane-1-carboxylic acid
CID 117452732
1-[2-(trifluoromethyl)phenyl]cyclopentane-1-carboxylic acid
CID 83412138
1-(3-chloro-2-methoxy-5-methylphenyl)cyclohexane-1-carboxylic acid
CID 117454417
1-(4-chloro-3-fluoro-2-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117434480
1-(4-chloro-2,3-dihydroxyphenyl)cyclopentane-1-carboxylic acid
CID 117394993
1-(3-fluoro-2-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 117490420

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-2-(1,1-difluoroethyl)phenyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[3-chloro-2-(1,1-difluoroethyl)phenyl]cyclohexane-1-carboxylic acid (CID 117487556) is 1-[3-chloro-2-(1,1-difluoroethyl)phenyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[3-chloro-2-(1,1-difluoroethyl)phenyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[3-chloro-2-(1,1-difluoroethyl)phenyl]cyclohexane-1-carboxylic acid is CC(F)(F)c1c(Cl)cccc1C1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[3-chloro-2-(1,1-difluoroethyl)phenyl]cyclohexane-1-carboxylic acid?
The InChIKey is JZGYDNIVYVUFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClF2O2/c1-14(17,18)12-10(6-5-7-11(12)16)15(13(19)20)8-3-2-4-9-15/h5-7H,2-4,8-9H2,1H3,(H,19,20).
What are the key properties of 1-[3-chloro-2-(1,1-difluoroethyl)phenyl]cyclohexane-1-carboxylic acid?
1-[3-chloro-2-(1,1-difluoroethyl)phenyl]cyclohexane-1-carboxylic acid has a molecular weight of 302.75 g/mol, XLogP of 4.74, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-2-(1,1-difluoroethyl)phenyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 117487556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).