4-(2,2-difluoro-4-propylcyclohexyl)benzoic acid

C16H20F2O2 — CID 155218145

IUPAC4-(2,2-difluoro-4-propylcyclohexyl)benzoic acid
SMILESCCCC1CCC(c2ccc(C(=O)O)cc2)C(F)(F)C1
InChIInChI=1S/C16H20F2O2/c1-2-3-11-4-9-14(16(17,18)10-11)12-5-7-13(8-6-12)15(19)20/h5-8,11,14H,2-4,9-10H2,1H3,(H,19,20)
InChIKeyJKFLHVRSDMVXRV-UHFFFAOYSA-N
MW282.33 g/mol
LogP4.70
Rot. Bonds4

About 4-(2,2-difluoro-4-propylcyclohexyl)benzoic acid

4-(2,2-difluoro-4-propylcyclohexyl)benzoic acid (PubChem CID 155218145) has the molecular formula C16H20F2O2 and a molecular weight of 282.33 g/mol. Its IUPAC name is 4-(2,2-difluoro-4-propylcyclohexyl)benzoic acid.

Molecular Properties

Compound Name4-(2,2-difluoro-4-propylcyclohexyl)benzoic acid
PubChem CID155218145
Molecular FormulaC16H20F2O2
Molecular Weight282.33 g/mol
Exact Mass282.14
IUPAC Name4-(2,2-difluoro-4-propylcyclohexyl)benzoic acid
SMILESCCCC1CCC(c2ccc(C(=O)O)cc2)C(F)(F)C1
InChIInChI=1S/C16H20F2O2/c1-2-3-11-4-9-14(16(17,18)10-11)12-5-7-13(8-6-12)15(19)20/h5-8,11,14H,2-4,9-10H2,1H3,(H,19,20)
InChIKeyJKFLHVRSDMVXRV-UHFFFAOYSA-N
XLogP4.70
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.33
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoro-4-propylcyclohexyl)benzoic acid?
The IUPAC name of 4-(2,2-difluoro-4-propylcyclohexyl)benzoic acid (CID 155218145) is 4-(2,2-difluoro-4-propylcyclohexyl)benzoic acid.
What is the SMILES notation for 4-(2,2-difluoro-4-propylcyclohexyl)benzoic acid?
The canonical SMILES for 4-(2,2-difluoro-4-propylcyclohexyl)benzoic acid is CCCC1CCC(c2ccc(C(=O)O)cc2)C(F)(F)C1.
What is the InChIKey of 4-(2,2-difluoro-4-propylcyclohexyl)benzoic acid?
The InChIKey is JKFLHVRSDMVXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2O2/c1-2-3-11-4-9-14(16(17,18)10-11)12-5-7-13(8-6-12)15(19)20/h5-8,11,14H,2-4,9-10H2,1H3,(H,19,20).
What are the key properties of 4-(2,2-difluoro-4-propylcyclohexyl)benzoic acid?
4-(2,2-difluoro-4-propylcyclohexyl)benzoic acid has a molecular weight of 282.33 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoro-4-propylcyclohexyl)benzoic acid is sourced from PubChem (CID 155218145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).