(3S)-3-ethenyl-2-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzoxazepine

C12H12F3NO — CID 57213441

IUPAC(3S)-3-ethenyl-2-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzoxazepine
SMILESC=C[C@@H]1OCc2ccccc2NC1C(F)(F)F
InChIInChI=1S/C12H12F3NO/c1-2-10-11(12(13,14)15)16-9-6-4-3-5-8(9)7-17-10/h2-6,10-11,16H,1,7H2/t10-,11?/m0/s1
InChIKeyYQXQDJAFCWNHSR-VUWPPUDQSA-N
MW243.23 g/mol
LogP3.11
Rot. Bonds1

About (3S)-3-ethenyl-2-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzoxazepine

(3S)-3-ethenyl-2-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzoxazepine (PubChem CID 57213441) has the molecular formula C12H12F3NO and a molecular weight of 243.23 g/mol. Its IUPAC name is (3S)-3-ethenyl-2-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzoxazepine.

Molecular Properties

Compound Name(3S)-3-ethenyl-2-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzoxazepine
PubChem CID57213441
Molecular FormulaC12H12F3NO
Molecular Weight243.23 g/mol
Exact Mass243.09
IUPAC Name(3S)-3-ethenyl-2-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzoxazepine
SMILESC=C[C@@H]1OCc2ccccc2NC1C(F)(F)F
InChIInChI=1S/C12H12F3NO/c1-2-10-11(12(13,14)15)16-9-6-4-3-5-8(9)7-17-10/h2-6,10-11,16H,1,7H2/t10-,11?/m0/s1
InChIKeyYQXQDJAFCWNHSR-VUWPPUDQSA-N
XLogP3.11
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S)-3-ethenyl-2-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzoxazepine 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 (3S)-3-ethenyl-2-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzoxazepine?
The IUPAC name of (3S)-3-ethenyl-2-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzoxazepine (CID 57213441) is (3S)-3-ethenyl-2-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzoxazepine.
What is the SMILES notation for (3S)-3-ethenyl-2-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzoxazepine?
The canonical SMILES for (3S)-3-ethenyl-2-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzoxazepine is C=C[C@@H]1OCc2ccccc2NC1C(F)(F)F.
What is the InChIKey of (3S)-3-ethenyl-2-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzoxazepine?
The InChIKey is YQXQDJAFCWNHSR-VUWPPUDQSA-N. The full InChI is InChI=1S/C12H12F3NO/c1-2-10-11(12(13,14)15)16-9-6-4-3-5-8(9)7-17-10/h2-6,10-11,16H,1,7H2/t10-,11?/m0/s1.
What are the key properties of (3S)-3-ethenyl-2-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzoxazepine?
(3S)-3-ethenyl-2-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzoxazepine has a molecular weight of 243.23 g/mol, XLogP of 3.11, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-ethenyl-2-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzoxazepine is sourced from PubChem (CID 57213441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).