(4,4-difluorocyclohexyl) 2-methylbutanoate

C11H18F2O2 — CID 167187480

IUPAC(4,4-difluorocyclohexyl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC1CCC(F)(F)CC1
InChIInChI=1S/C11H18F2O2/c1-3-8(2)10(14)15-9-4-6-11(12,13)7-5-9/h8-9H,3-7H2,1-2H3
InChIKeyJLNHLFRYSWFWFP-UHFFFAOYSA-N
MW220.26 g/mol
LogP3.15
Rot. Bonds3

About (4,4-difluorocyclohexyl) 2-methylbutanoate

(4,4-difluorocyclohexyl) 2-methylbutanoate (PubChem CID 167187480) has the molecular formula C11H18F2O2 and a molecular weight of 220.26 g/mol. Its IUPAC name is (4,4-difluorocyclohexyl) 2-methylbutanoate.

Molecular Properties

Compound Name(4,4-difluorocyclohexyl) 2-methylbutanoate
PubChem CID167187480
Molecular FormulaC11H18F2O2
Molecular Weight220.26 g/mol
Exact Mass220.13
IUPAC Name(4,4-difluorocyclohexyl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC1CCC(F)(F)CC1
InChIInChI=1S/C11H18F2O2/c1-3-8(2)10(14)15-9-4-6-11(12,13)7-5-9/h8-9H,3-7H2,1-2H3
InChIKeyJLNHLFRYSWFWFP-UHFFFAOYSA-N
XLogP3.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.26
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4,4-difluorocyclohexyl) 2-methylbutanoate 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 (4,4-difluorocyclohexyl) 2-methylbutanoate?
The IUPAC name of (4,4-difluorocyclohexyl) 2-methylbutanoate (CID 167187480) is (4,4-difluorocyclohexyl) 2-methylbutanoate.
What is the SMILES notation for (4,4-difluorocyclohexyl) 2-methylbutanoate?
The canonical SMILES for (4,4-difluorocyclohexyl) 2-methylbutanoate is CCC(C)C(=O)OC1CCC(F)(F)CC1.
What is the InChIKey of (4,4-difluorocyclohexyl) 2-methylbutanoate?
The InChIKey is JLNHLFRYSWFWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2O2/c1-3-8(2)10(14)15-9-4-6-11(12,13)7-5-9/h8-9H,3-7H2,1-2H3.
What are the key properties of (4,4-difluorocyclohexyl) 2-methylbutanoate?
(4,4-difluorocyclohexyl) 2-methylbutanoate has a molecular weight of 220.26 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluorocyclohexyl) 2-methylbutanoate is sourced from PubChem (CID 167187480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).