butyl 4-(3,3-difluoroprop-2-enyl)cyclohexane-1-carboxylate

C14H22F2O2 — CID 66827484

IUPACbutyl 4-(3,3-difluoroprop-2-enyl)cyclohexane-1-carboxylate
SMILESCCCCOC(=O)C1CCC(CC=C(F)F)CC1
InChIInChI=1S/C14H22F2O2/c1-2-3-10-18-14(17)12-7-4-11(5-8-12)6-9-13(15)16/h9,11-12H,2-8,10H2,1H3
InChIKeyHTOCKQOWJTWULC-UHFFFAOYSA-N
MW260.32 g/mol
LogP4.31
Rot. Bonds6

About butyl 4-(3,3-difluoroprop-2-enyl)cyclohexane-1-carboxylate

butyl 4-(3,3-difluoroprop-2-enyl)cyclohexane-1-carboxylate (PubChem CID 66827484) has the molecular formula C14H22F2O2 and a molecular weight of 260.32 g/mol. Its IUPAC name is butyl 4-(3,3-difluoroprop-2-enyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-(3,3-difluoroprop-2-enyl)cyclohexane-1-carboxylate
PubChem CID66827484
Molecular FormulaC14H22F2O2
Molecular Weight260.32 g/mol
Exact Mass260.16
IUPAC Namebutyl 4-(3,3-difluoroprop-2-enyl)cyclohexane-1-carboxylate
SMILESCCCCOC(=O)C1CCC(CC=C(F)F)CC1
InChIInChI=1S/C14H22F2O2/c1-2-3-10-18-14(17)12-7-4-11(5-8-12)6-9-13(15)16/h9,11-12H,2-8,10H2,1H3
InChIKeyHTOCKQOWJTWULC-UHFFFAOYSA-N
XLogP4.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl 4-(3,3-difluoroprop-2-enyl)cyclohexane-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 butyl 4-(3,3-difluoroprop-2-enyl)cyclohexane-1-carboxylate?
The IUPAC name of butyl 4-(3,3-difluoroprop-2-enyl)cyclohexane-1-carboxylate (CID 66827484) is butyl 4-(3,3-difluoroprop-2-enyl)cyclohexane-1-carboxylate.
What is the SMILES notation for butyl 4-(3,3-difluoroprop-2-enyl)cyclohexane-1-carboxylate?
The canonical SMILES for butyl 4-(3,3-difluoroprop-2-enyl)cyclohexane-1-carboxylate is CCCCOC(=O)C1CCC(CC=C(F)F)CC1.
What is the InChIKey of butyl 4-(3,3-difluoroprop-2-enyl)cyclohexane-1-carboxylate?
The InChIKey is HTOCKQOWJTWULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F2O2/c1-2-3-10-18-14(17)12-7-4-11(5-8-12)6-9-13(15)16/h9,11-12H,2-8,10H2,1H3.
What are the key properties of butyl 4-(3,3-difluoroprop-2-enyl)cyclohexane-1-carboxylate?
butyl 4-(3,3-difluoroprop-2-enyl)cyclohexane-1-carboxylate has a molecular weight of 260.32 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(3,3-difluoroprop-2-enyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 66827484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).