1-(4-chloro-2,5-difluorophenyl)cyclohexane-1-carboxylic acid

C13H13ClF2O2 — CID 117439170

IUPAC1-(4-chloro-2,5-difluorophenyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(c2cc(F)c(Cl)cc2F)CCCCC1
InChIInChI=1S/C13H13ClF2O2/c14-9-7-10(15)8(6-11(9)16)13(12(17)18)4-2-1-3-5-13/h6-7H,1-5H2,(H,17,18)
InChIKeyPVFVLCCNBFULNE-UHFFFAOYSA-N
MW274.69 g/mol
LogP3.90
Rot. Bonds2

About 1-(4-chloro-2,5-difluorophenyl)cyclohexane-1-carboxylic acid

1-(4-chloro-2,5-difluorophenyl)cyclohexane-1-carboxylic acid (PubChem CID 117439170) has the molecular formula C13H13ClF2O2 and a molecular weight of 274.69 g/mol. Its IUPAC name is 1-(4-chloro-2,5-difluorophenyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-chloro-2,5-difluorophenyl)cyclohexane-1-carboxylic acid
PubChem CID117439170
Molecular FormulaC13H13ClF2O2
Molecular Weight274.69 g/mol
Exact Mass274.06
IUPAC Name1-(4-chloro-2,5-difluorophenyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(c2cc(F)c(Cl)cc2F)CCCCC1
InChIInChI=1S/C13H13ClF2O2/c14-9-7-10(15)8(6-11(9)16)13(12(17)18)4-2-1-3-5-13/h6-7H,1-5H2,(H,17,18)
InChIKeyPVFVLCCNBFULNE-UHFFFAOYSA-N
XLogP3.90
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.69
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloro-2,4,5-trifluorophenyl)cyclohexane-1-carboxylic acid
CID 117114085
1-(4,5-difluoro-2-methylphenyl)cyclohexane-1-carboxylic acid
CID 117388740
1-(5-chloro-2-fluoro-4-hydroxyphenyl)cyclopropane-1-carboxylic acid
CID 84794005
1-(4-chloro-2-fluorophenyl)cyclobutane-1-carboxylic acid
CID 83412485
1-(2-chloro-5-fluorophenyl)cyclopentane-1-carboxylic acid
CID 82622172
1-(3-chloro-2,5-difluoro-6-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117469702
1-(4-fluoro-2,5-dihydroxyphenyl)cyclohexane-1-carboxylic acid
CID 117388630
1-(2,5-difluoro-4-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 117357150
1-(2-fluoro-4-methoxy-5-methylphenyl)cyclohexane-1-carboxylic acid
CID 117419815
1-[2,5-difluoro-4-(methoxymethyl)phenyl]cyclopentane-1-carboxylic acid
CID 117428758
4-(1-carboxycyclopentyl)-2,3,6-trifluorobenzoic acid
CID 117465474
1-(6-fluoro-2,3-dihydro-1H-inden-5-yl)cyclopropane-1-carboxylic acid
CID 117314000

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2,5-difluorophenyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(4-chloro-2,5-difluorophenyl)cyclohexane-1-carboxylic acid (CID 117439170) is 1-(4-chloro-2,5-difluorophenyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(4-chloro-2,5-difluorophenyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(4-chloro-2,5-difluorophenyl)cyclohexane-1-carboxylic acid is O=C(O)C1(c2cc(F)c(Cl)cc2F)CCCCC1.
What is the InChIKey of 1-(4-chloro-2,5-difluorophenyl)cyclohexane-1-carboxylic acid?
The InChIKey is PVFVLCCNBFULNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF2O2/c14-9-7-10(15)8(6-11(9)16)13(12(17)18)4-2-1-3-5-13/h6-7H,1-5H2,(H,17,18).
What are the key properties of 1-(4-chloro-2,5-difluorophenyl)cyclohexane-1-carboxylic acid?
1-(4-chloro-2,5-difluorophenyl)cyclohexane-1-carboxylic acid has a molecular weight of 274.69 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2,5-difluorophenyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 117439170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).