(4S,6S)-3-bromo-1-ethyl-4-(4-fluorocyclohexen-1-yl)-6-methylcyclohexene

C15H22BrF — CID 118018669

IUPAC(4S,6S)-3-bromo-1-ethyl-4-(4-fluorocyclohexen-1-yl)-6-methylcyclohexene
SMILESCCC1=CC(Br)[C@H](C2=CCC(F)CC2)C[C@@H]1C
InChIInChI=1S/C15H22BrF/c1-3-11-9-15(16)14(8-10(11)2)12-4-6-13(17)7-5-12/h4,9-10,13-15H,3,5-8H2,1-2H3/t10-,13?,14-,15?/m0/s1
InChIKeyCWPIYZOWVWZNEQ-SOGNCNLASA-N
MW301.24 g/mol
LogP5.19
Rot. Bonds2

About (4S,6S)-3-bromo-1-ethyl-4-(4-fluorocyclohexen-1-yl)-6-methylcyclohexene

(4S,6S)-3-bromo-1-ethyl-4-(4-fluorocyclohexen-1-yl)-6-methylcyclohexene (PubChem CID 118018669) has the molecular formula C15H22BrF and a molecular weight of 301.24 g/mol. Its IUPAC name is (4S,6S)-3-bromo-1-ethyl-4-(4-fluorocyclohexen-1-yl)-6-methylcyclohexene.

Molecular Properties

Compound Name(4S,6S)-3-bromo-1-ethyl-4-(4-fluorocyclohexen-1-yl)-6-methylcyclohexene
PubChem CID118018669
Molecular FormulaC15H22BrF
Molecular Weight301.24 g/mol
Exact Mass300.09
IUPAC Name(4S,6S)-3-bromo-1-ethyl-4-(4-fluorocyclohexen-1-yl)-6-methylcyclohexene
SMILESCCC1=CC(Br)[C@H](C2=CCC(F)CC2)C[C@@H]1C
InChIInChI=1S/C15H22BrF/c1-3-11-9-15(16)14(8-10(11)2)12-4-6-13(17)7-5-12/h4,9-10,13-15H,3,5-8H2,1-2H3/t10-,13?,14-,15?/m0/s1
InChIKeyCWPIYZOWVWZNEQ-SOGNCNLASA-N
XLogP5.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.24
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (4S,6S)-3-bromo-1-ethyl-4-(4-fluorocyclohexen-1-yl)-6-methylcyclohexene 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 (4S,6S)-3-bromo-1-ethyl-4-(4-fluorocyclohexen-1-yl)-6-methylcyclohexene?
The IUPAC name of (4S,6S)-3-bromo-1-ethyl-4-(4-fluorocyclohexen-1-yl)-6-methylcyclohexene (CID 118018669) is (4S,6S)-3-bromo-1-ethyl-4-(4-fluorocyclohexen-1-yl)-6-methylcyclohexene.
What is the SMILES notation for (4S,6S)-3-bromo-1-ethyl-4-(4-fluorocyclohexen-1-yl)-6-methylcyclohexene?
The canonical SMILES for (4S,6S)-3-bromo-1-ethyl-4-(4-fluorocyclohexen-1-yl)-6-methylcyclohexene is CCC1=CC(Br)[C@H](C2=CCC(F)CC2)C[C@@H]1C.
What is the InChIKey of (4S,6S)-3-bromo-1-ethyl-4-(4-fluorocyclohexen-1-yl)-6-methylcyclohexene?
The InChIKey is CWPIYZOWVWZNEQ-SOGNCNLASA-N. The full InChI is InChI=1S/C15H22BrF/c1-3-11-9-15(16)14(8-10(11)2)12-4-6-13(17)7-5-12/h4,9-10,13-15H,3,5-8H2,1-2H3/t10-,13?,14-,15?/m0/s1.
What are the key properties of (4S,6S)-3-bromo-1-ethyl-4-(4-fluorocyclohexen-1-yl)-6-methylcyclohexene?
(4S,6S)-3-bromo-1-ethyl-4-(4-fluorocyclohexen-1-yl)-6-methylcyclohexene has a molecular weight of 301.24 g/mol, XLogP of 5.19, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-3-bromo-1-ethyl-4-(4-fluorocyclohexen-1-yl)-6-methylcyclohexene is sourced from PubChem (CID 118018669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).