4-(3,4-dimethylcyclohexyl)oxy-3,5-difluorobenzoic acid

C15H18F2O3 — CID 64746105

IUPAC4-(3,4-dimethylcyclohexyl)oxy-3,5-difluorobenzoic acid
SMILESCC1CCC(Oc2c(F)cc(C(=O)O)cc2F)CC1C
InChIInChI=1S/C15H18F2O3/c1-8-3-4-11(5-9(8)2)20-14-12(16)6-10(15(18)19)7-13(14)17/h6-9,11H,3-5H2,1-2H3,(H,18,19)
InChIKeyNYQBVAGJBRUBSK-UHFFFAOYSA-N
MW284.30 g/mol
LogP3.87
Rot. Bonds3

About 4-(3,4-dimethylcyclohexyl)oxy-3,5-difluorobenzoic acid

4-(3,4-dimethylcyclohexyl)oxy-3,5-difluorobenzoic acid (PubChem CID 64746105) has the molecular formula C15H18F2O3 and a molecular weight of 284.30 g/mol. Its IUPAC name is 4-(3,4-dimethylcyclohexyl)oxy-3,5-difluorobenzoic acid.

Molecular Properties

Compound Name4-(3,4-dimethylcyclohexyl)oxy-3,5-difluorobenzoic acid
PubChem CID64746105
Molecular FormulaC15H18F2O3
Molecular Weight284.30 g/mol
Exact Mass284.12
IUPAC Name4-(3,4-dimethylcyclohexyl)oxy-3,5-difluorobenzoic acid
SMILESCC1CCC(Oc2c(F)cc(C(=O)O)cc2F)CC1C
InChIInChI=1S/C15H18F2O3/c1-8-3-4-11(5-9(8)2)20-14-12(16)6-10(15(18)19)7-13(14)17/h6-9,11H,3-5H2,1-2H3,(H,18,19)
InChIKeyNYQBVAGJBRUBSK-UHFFFAOYSA-N
XLogP3.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.30
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylcyclohexyl)oxy-3,5-difluorobenzoic acid?
The IUPAC name of 4-(3,4-dimethylcyclohexyl)oxy-3,5-difluorobenzoic acid (CID 64746105) is 4-(3,4-dimethylcyclohexyl)oxy-3,5-difluorobenzoic acid.
What is the SMILES notation for 4-(3,4-dimethylcyclohexyl)oxy-3,5-difluorobenzoic acid?
The canonical SMILES for 4-(3,4-dimethylcyclohexyl)oxy-3,5-difluorobenzoic acid is CC1CCC(Oc2c(F)cc(C(=O)O)cc2F)CC1C.
What is the InChIKey of 4-(3,4-dimethylcyclohexyl)oxy-3,5-difluorobenzoic acid?
The InChIKey is NYQBVAGJBRUBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2O3/c1-8-3-4-11(5-9(8)2)20-14-12(16)6-10(15(18)19)7-13(14)17/h6-9,11H,3-5H2,1-2H3,(H,18,19).
What are the key properties of 4-(3,4-dimethylcyclohexyl)oxy-3,5-difluorobenzoic acid?
4-(3,4-dimethylcyclohexyl)oxy-3,5-difluorobenzoic acid has a molecular weight of 284.30 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylcyclohexyl)oxy-3,5-difluorobenzoic acid is sourced from PubChem (CID 64746105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).