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

C13H16F3NO — CID 57099152

IUPAC(3S)-3-propyl-2-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzoxazepine
SMILESCCC[C@@H]1OCc2ccccc2NC1C(F)(F)F
InChIInChI=1S/C13H16F3NO/c1-2-5-11-12(13(14,15)16)17-10-7-4-3-6-9(10)8-18-11/h3-4,6-7,11-12,17H,2,5,8H2,1H3/t11-,12?/m0/s1
InChIKeyPZLJWUUNMSBWEN-PXYINDEMSA-N
MW259.27 g/mol
LogP3.73
Rot. Bonds2

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

(3S)-3-propyl-2-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzoxazepine (PubChem CID 57099152) has the molecular formula C13H16F3NO and a molecular weight of 259.27 g/mol. Its IUPAC name is (3S)-3-propyl-2-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzoxazepine.

Molecular Properties

Compound Name(3S)-3-propyl-2-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzoxazepine
PubChem CID57099152
Molecular FormulaC13H16F3NO
Molecular Weight259.27 g/mol
Exact Mass259.12
IUPAC Name(3S)-3-propyl-2-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzoxazepine
SMILESCCC[C@@H]1OCc2ccccc2NC1C(F)(F)F
InChIInChI=1S/C13H16F3NO/c1-2-5-11-12(13(14,15)16)17-10-7-4-3-6-9(10)8-18-11/h3-4,6-7,11-12,17H,2,5,8H2,1H3/t11-,12?/m0/s1
InChIKeyPZLJWUUNMSBWEN-PXYINDEMSA-N
XLogP3.73
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3S)-3-propyl-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-propyl-2-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzoxazepine?
The IUPAC name of (3S)-3-propyl-2-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzoxazepine (CID 57099152) is (3S)-3-propyl-2-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzoxazepine.
What is the SMILES notation for (3S)-3-propyl-2-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzoxazepine?
The canonical SMILES for (3S)-3-propyl-2-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzoxazepine is CCC[C@@H]1OCc2ccccc2NC1C(F)(F)F.
What is the InChIKey of (3S)-3-propyl-2-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzoxazepine?
The InChIKey is PZLJWUUNMSBWEN-PXYINDEMSA-N. The full InChI is InChI=1S/C13H16F3NO/c1-2-5-11-12(13(14,15)16)17-10-7-4-3-6-9(10)8-18-11/h3-4,6-7,11-12,17H,2,5,8H2,1H3/t11-,12?/m0/s1.
What are the key properties of (3S)-3-propyl-2-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzoxazepine?
(3S)-3-propyl-2-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzoxazepine has a molecular weight of 259.27 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-propyl-2-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzoxazepine is sourced from PubChem (CID 57099152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).