2-(4-ethylcyclohexen-1-yl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene

C16H21F3O — CID 56639468

IUPAC2-(4-ethylcyclohexen-1-yl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
SMILESCCC1CC=C(C2=CCC(OCC(F)(F)F)C=C2)CC1
InChIInChI=1S/C16H21F3O/c1-2-12-3-5-13(6-4-12)14-7-9-15(10-8-14)20-11-16(17,18)19/h5,7-9,12,15H,2-4,6,10-11H2,1H3
InChIKeyVCBQHJMJGDPWII-UHFFFAOYSA-N
MW286.34 g/mol
LogP4.96
Rot. Bonds4

About 2-(4-ethylcyclohexen-1-yl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene

2-(4-ethylcyclohexen-1-yl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene (PubChem CID 56639468) has the molecular formula C16H21F3O and a molecular weight of 286.34 g/mol. Its IUPAC name is 2-(4-ethylcyclohexen-1-yl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-(4-ethylcyclohexen-1-yl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
PubChem CID56639468
Molecular FormulaC16H21F3O
Molecular Weight286.34 g/mol
Exact Mass286.15
IUPAC Name2-(4-ethylcyclohexen-1-yl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
SMILESCCC1CC=C(C2=CCC(OCC(F)(F)F)C=C2)CC1
InChIInChI=1S/C16H21F3O/c1-2-12-3-5-13(6-4-12)14-7-9-15(10-8-14)20-11-16(17,18)19/h5,7-9,12,15H,2-4,6,10-11H2,1H3
InChIKeyVCBQHJMJGDPWII-UHFFFAOYSA-N
XLogP4.96
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-(4-ethylcyclohexen-1-yl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene 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 2-(4-ethylcyclohexen-1-yl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene?
The IUPAC name of 2-(4-ethylcyclohexen-1-yl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene (CID 56639468) is 2-(4-ethylcyclohexen-1-yl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene.
What is the SMILES notation for 2-(4-ethylcyclohexen-1-yl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene?
The canonical SMILES for 2-(4-ethylcyclohexen-1-yl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene is CCC1CC=C(C2=CCC(OCC(F)(F)F)C=C2)CC1.
What is the InChIKey of 2-(4-ethylcyclohexen-1-yl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene?
The InChIKey is VCBQHJMJGDPWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3O/c1-2-12-3-5-13(6-4-12)14-7-9-15(10-8-14)20-11-16(17,18)19/h5,7-9,12,15H,2-4,6,10-11H2,1H3.
What are the key properties of 2-(4-ethylcyclohexen-1-yl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene?
2-(4-ethylcyclohexen-1-yl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene has a molecular weight of 286.34 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylcyclohexen-1-yl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene is sourced from PubChem (CID 56639468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).