(4-ethoxy-2,3-difluoro-5-methylcyclohexyl) 4-methylcyclohexane-1-carboxylate

C17H28F2O3 — CID 153375909

IUPAC(4-ethoxy-2,3-difluoro-5-methylcyclohexyl) 4-methylcyclohexane-1-carboxylate
SMILESCCOC1C(C)CC(OC(=O)C2CCC(C)CC2)C(F)C1F
InChIInChI=1S/C17H28F2O3/c1-4-21-16-11(3)9-13(14(18)15(16)19)22-17(20)12-7-5-10(2)6-8-12/h10-16H,4-9H2,1-3H3
InChIKeyANYCKIWVBFAPFR-UHFFFAOYSA-N
MW318.40 g/mol
LogP3.85
Rot. Bonds4

About (4-ethoxy-2,3-difluoro-5-methylcyclohexyl) 4-methylcyclohexane-1-carboxylate

(4-ethoxy-2,3-difluoro-5-methylcyclohexyl) 4-methylcyclohexane-1-carboxylate (PubChem CID 153375909) has the molecular formula C17H28F2O3 and a molecular weight of 318.40 g/mol. Its IUPAC name is (4-ethoxy-2,3-difluoro-5-methylcyclohexyl) 4-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-ethoxy-2,3-difluoro-5-methylcyclohexyl) 4-methylcyclohexane-1-carboxylate
PubChem CID153375909
Molecular FormulaC17H28F2O3
Molecular Weight318.40 g/mol
Exact Mass318.20
IUPAC Name(4-ethoxy-2,3-difluoro-5-methylcyclohexyl) 4-methylcyclohexane-1-carboxylate
SMILESCCOC1C(C)CC(OC(=O)C2CCC(C)CC2)C(F)C1F
InChIInChI=1S/C17H28F2O3/c1-4-21-16-11(3)9-13(14(18)15(16)19)22-17(20)12-7-5-10(2)6-8-12/h10-16H,4-9H2,1-3H3
InChIKeyANYCKIWVBFAPFR-UHFFFAOYSA-N
XLogP3.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4-ethoxy-2,3-difluoro-5-methylcyclohexyl) 4-methylcyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-ethoxy-2,3-difluoro-5-methylcyclohexyl) 4-methylcyclohexane-1-carboxylate?
The IUPAC name of (4-ethoxy-2,3-difluoro-5-methylcyclohexyl) 4-methylcyclohexane-1-carboxylate (CID 153375909) is (4-ethoxy-2,3-difluoro-5-methylcyclohexyl) 4-methylcyclohexane-1-carboxylate.
What is the SMILES notation for (4-ethoxy-2,3-difluoro-5-methylcyclohexyl) 4-methylcyclohexane-1-carboxylate?
The canonical SMILES for (4-ethoxy-2,3-difluoro-5-methylcyclohexyl) 4-methylcyclohexane-1-carboxylate is CCOC1C(C)CC(OC(=O)C2CCC(C)CC2)C(F)C1F.
What is the InChIKey of (4-ethoxy-2,3-difluoro-5-methylcyclohexyl) 4-methylcyclohexane-1-carboxylate?
The InChIKey is ANYCKIWVBFAPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28F2O3/c1-4-21-16-11(3)9-13(14(18)15(16)19)22-17(20)12-7-5-10(2)6-8-12/h10-16H,4-9H2,1-3H3.
What are the key properties of (4-ethoxy-2,3-difluoro-5-methylcyclohexyl) 4-methylcyclohexane-1-carboxylate?
(4-ethoxy-2,3-difluoro-5-methylcyclohexyl) 4-methylcyclohexane-1-carboxylate has a molecular weight of 318.40 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxy-2,3-difluoro-5-methylcyclohexyl) 4-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 153375909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).