3-chloro-6-(4,4-difluorocyclohexyl)-2-(ethoxymethyl)benzoic acid

C16H19ClF2O3 — CID 170757658

IUPAC3-chloro-6-(4,4-difluorocyclohexyl)-2-(ethoxymethyl)benzoic acid
SMILESCCOCc1c(Cl)ccc(C2CCC(F)(F)CC2)c1C(=O)O
InChIInChI=1S/C16H19ClF2O3/c1-2-22-9-12-13(17)4-3-11(14(12)15(20)21)10-5-7-16(18,19)8-6-10/h3-4,10H,2,5-9H2,1H3,(H,20,21)
InChIKeyYGHXEDSFHRMAKY-UHFFFAOYSA-N
MW332.77 g/mol
LogP4.87
Rot. Bonds5

About 3-chloro-6-(4,4-difluorocyclohexyl)-2-(ethoxymethyl)benzoic acid

3-chloro-6-(4,4-difluorocyclohexyl)-2-(ethoxymethyl)benzoic acid (PubChem CID 170757658) has the molecular formula C16H19ClF2O3 and a molecular weight of 332.77 g/mol. Its IUPAC name is 3-chloro-6-(4,4-difluorocyclohexyl)-2-(ethoxymethyl)benzoic acid.

Molecular Properties

Compound Name3-chloro-6-(4,4-difluorocyclohexyl)-2-(ethoxymethyl)benzoic acid
PubChem CID170757658
Molecular FormulaC16H19ClF2O3
Molecular Weight332.77 g/mol
Exact Mass332.10
IUPAC Name3-chloro-6-(4,4-difluorocyclohexyl)-2-(ethoxymethyl)benzoic acid
SMILESCCOCc1c(Cl)ccc(C2CCC(F)(F)CC2)c1C(=O)O
InChIInChI=1S/C16H19ClF2O3/c1-2-22-9-12-13(17)4-3-11(14(12)15(20)21)10-5-7-16(18,19)8-6-10/h3-4,10H,2,5-9H2,1H3,(H,20,21)
InChIKeyYGHXEDSFHRMAKY-UHFFFAOYSA-N
XLogP4.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.77
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-(4,4-difluorocyclohexyl)-2-(ethoxymethyl)benzoic acid?
The IUPAC name of 3-chloro-6-(4,4-difluorocyclohexyl)-2-(ethoxymethyl)benzoic acid (CID 170757658) is 3-chloro-6-(4,4-difluorocyclohexyl)-2-(ethoxymethyl)benzoic acid.
What is the SMILES notation for 3-chloro-6-(4,4-difluorocyclohexyl)-2-(ethoxymethyl)benzoic acid?
The canonical SMILES for 3-chloro-6-(4,4-difluorocyclohexyl)-2-(ethoxymethyl)benzoic acid is CCOCc1c(Cl)ccc(C2CCC(F)(F)CC2)c1C(=O)O.
What is the InChIKey of 3-chloro-6-(4,4-difluorocyclohexyl)-2-(ethoxymethyl)benzoic acid?
The InChIKey is YGHXEDSFHRMAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClF2O3/c1-2-22-9-12-13(17)4-3-11(14(12)15(20)21)10-5-7-16(18,19)8-6-10/h3-4,10H,2,5-9H2,1H3,(H,20,21).
What are the key properties of 3-chloro-6-(4,4-difluorocyclohexyl)-2-(ethoxymethyl)benzoic acid?
3-chloro-6-(4,4-difluorocyclohexyl)-2-(ethoxymethyl)benzoic acid has a molecular weight of 332.77 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-(4,4-difluorocyclohexyl)-2-(ethoxymethyl)benzoic acid is sourced from PubChem (CID 170757658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).