3-chloro-4-(4,4-difluorocyclohexyl)benzoic acid

C13H13ClF2O2 — CID 162444943

IUPAC3-chloro-4-(4,4-difluorocyclohexyl)benzoic acid
SMILESO=C(O)c1ccc(C2CCC(F)(F)CC2)c(Cl)c1
InChIInChI=1S/C13H13ClF2O2/c14-11-7-9(12(17)18)1-2-10(11)8-3-5-13(15,16)6-4-8/h1-2,7-8H,3-6H2,(H,17,18)
InChIKeyXKHZROQJQPUJAN-UHFFFAOYSA-N
MW274.69 g/mol
LogP4.33
Rot. Bonds2

About 3-chloro-4-(4,4-difluorocyclohexyl)benzoic acid

3-chloro-4-(4,4-difluorocyclohexyl)benzoic acid (PubChem CID 162444943) has the molecular formula C13H13ClF2O2 and a molecular weight of 274.69 g/mol. Its IUPAC name is 3-chloro-4-(4,4-difluorocyclohexyl)benzoic acid.

Molecular Properties

Compound Name3-chloro-4-(4,4-difluorocyclohexyl)benzoic acid
PubChem CID162444943
Molecular FormulaC13H13ClF2O2
Molecular Weight274.69 g/mol
Exact Mass274.06
IUPAC Name3-chloro-4-(4,4-difluorocyclohexyl)benzoic acid
SMILESO=C(O)c1ccc(C2CCC(F)(F)CC2)c(Cl)c1
InChIInChI=1S/C13H13ClF2O2/c14-11-7-9(12(17)18)1-2-10(11)8-3-5-13(15,16)6-4-8/h1-2,7-8H,3-6H2,(H,17,18)
InChIKeyXKHZROQJQPUJAN-UHFFFAOYSA-N
XLogP4.33
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 ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(4,4-difluorocyclohexyl)benzoic acid?
The IUPAC name of 3-chloro-4-(4,4-difluorocyclohexyl)benzoic acid (CID 162444943) is 3-chloro-4-(4,4-difluorocyclohexyl)benzoic acid.
What is the SMILES notation for 3-chloro-4-(4,4-difluorocyclohexyl)benzoic acid?
The canonical SMILES for 3-chloro-4-(4,4-difluorocyclohexyl)benzoic acid is O=C(O)c1ccc(C2CCC(F)(F)CC2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(4,4-difluorocyclohexyl)benzoic acid?
The InChIKey is XKHZROQJQPUJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF2O2/c14-11-7-9(12(17)18)1-2-10(11)8-3-5-13(15,16)6-4-8/h1-2,7-8H,3-6H2,(H,17,18).
What are the key properties of 3-chloro-4-(4,4-difluorocyclohexyl)benzoic acid?
3-chloro-4-(4,4-difluorocyclohexyl)benzoic acid has a molecular weight of 274.69 g/mol, XLogP of 4.33, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(4,4-difluorocyclohexyl)benzoic acid is sourced from PubChem (CID 162444943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).