4-tert-butyl-2-(4,4-difluorocyclohexyl)benzoic acid

C17H22F2O2 — CID 169248981

IUPAC4-tert-butyl-2-(4,4-difluorocyclohexyl)benzoic acid
SMILESCC(C)(C)c1ccc(C(=O)O)c(C2CCC(F)(F)CC2)c1
InChIInChI=1S/C17H22F2O2/c1-16(2,3)12-4-5-13(15(20)21)14(10-12)11-6-8-17(18,19)9-7-11/h4-5,10-11H,6-9H2,1-3H3,(H,20,21)
InChIKeyGKCXDEBSBXAHEV-UHFFFAOYSA-N
MW296.36 g/mol
LogP4.98
Rot. Bonds2

About 4-tert-butyl-2-(4,4-difluorocyclohexyl)benzoic acid

4-tert-butyl-2-(4,4-difluorocyclohexyl)benzoic acid (PubChem CID 169248981) has the molecular formula C17H22F2O2 and a molecular weight of 296.36 g/mol. Its IUPAC name is 4-tert-butyl-2-(4,4-difluorocyclohexyl)benzoic acid.

Molecular Properties

Compound Name4-tert-butyl-2-(4,4-difluorocyclohexyl)benzoic acid
PubChem CID169248981
Molecular FormulaC17H22F2O2
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Name4-tert-butyl-2-(4,4-difluorocyclohexyl)benzoic acid
SMILESCC(C)(C)c1ccc(C(=O)O)c(C2CCC(F)(F)CC2)c1
InChIInChI=1S/C17H22F2O2/c1-16(2,3)12-4-5-13(15(20)21)14(10-12)11-6-8-17(18,19)9-7-11/h4-5,10-11H,6-9H2,1-3H3,(H,20,21)
InChIKeyGKCXDEBSBXAHEV-UHFFFAOYSA-N
XLogP4.98
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(4,4-difluorocyclohexyl)benzoic acid?
The IUPAC name of 4-tert-butyl-2-(4,4-difluorocyclohexyl)benzoic acid (CID 169248981) is 4-tert-butyl-2-(4,4-difluorocyclohexyl)benzoic acid.
What is the SMILES notation for 4-tert-butyl-2-(4,4-difluorocyclohexyl)benzoic acid?
The canonical SMILES for 4-tert-butyl-2-(4,4-difluorocyclohexyl)benzoic acid is CC(C)(C)c1ccc(C(=O)O)c(C2CCC(F)(F)CC2)c1.
What is the InChIKey of 4-tert-butyl-2-(4,4-difluorocyclohexyl)benzoic acid?
The InChIKey is GKCXDEBSBXAHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2O2/c1-16(2,3)12-4-5-13(15(20)21)14(10-12)11-6-8-17(18,19)9-7-11/h4-5,10-11H,6-9H2,1-3H3,(H,20,21).
What are the key properties of 4-tert-butyl-2-(4,4-difluorocyclohexyl)benzoic acid?
4-tert-butyl-2-(4,4-difluorocyclohexyl)benzoic acid has a molecular weight of 296.36 g/mol, XLogP of 4.98, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(4,4-difluorocyclohexyl)benzoic acid is sourced from PubChem (CID 169248981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).