5-[2-(trifluoromethyl)phenyl]-1,5-dihydro-4,1-benzoxazepine-2-thione

C16H12F3NOS — CID 13068342

IUPAC5-[2-(trifluoromethyl)phenyl]-1,5-dihydro-4,1-benzoxazepine-2-thione
SMILESFC(F)(F)c1ccccc1C1OCC(=S)Nc2ccccc21
InChIInChI=1S/C16H12F3NOS/c17-16(18,19)12-7-3-1-5-10(12)15-11-6-2-4-8-13(11)20-14(22)9-21-15/h1-8,15H,9H2,(H,20,22)
InChIKeyXEQNAWACONXHSV-UHFFFAOYSA-N
MW323.34 g/mol
LogP4.56
Rot. Bonds1

About 5-[2-(trifluoromethyl)phenyl]-1,5-dihydro-4,1-benzoxazepine-2-thione

5-[2-(trifluoromethyl)phenyl]-1,5-dihydro-4,1-benzoxazepine-2-thione (PubChem CID 13068342) has the molecular formula C16H12F3NOS and a molecular weight of 323.34 g/mol. Its IUPAC name is 5-[2-(trifluoromethyl)phenyl]-1,5-dihydro-4,1-benzoxazepine-2-thione.

Molecular Properties

Compound Name5-[2-(trifluoromethyl)phenyl]-1,5-dihydro-4,1-benzoxazepine-2-thione
PubChem CID13068342
Molecular FormulaC16H12F3NOS
Molecular Weight323.34 g/mol
Exact Mass323.06
IUPAC Name5-[2-(trifluoromethyl)phenyl]-1,5-dihydro-4,1-benzoxazepine-2-thione
SMILESFC(F)(F)c1ccccc1C1OCC(=S)Nc2ccccc21
InChIInChI=1S/C16H12F3NOS/c17-16(18,19)12-7-3-1-5-10(12)15-11-6-2-4-8-13(11)20-14(22)9-21-15/h1-8,15H,9H2,(H,20,22)
InChIKeyXEQNAWACONXHSV-UHFFFAOYSA-N
XLogP4.56
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-chloro-5-[2-(trifluoromethyl)phenyl]-1,5-dihydro-4,1-benzoxazepin-2-one
CID 13068343
(5S)-7-chloro-5-[2-(trifluoromethyl)-3-pyridinyl]-1,5-dihydro-4,1-benzoxazepine-2-thione
CID 143456096
4-[2-(trifluoromethyl)phenyl]oxane
CID 90852424
2-[2-(trifluoromethyl)phenyl]-1,3-dithiane
CID 162568251
2,2-dimethyl-3-[2-(trifluoromethyl)phenyl]pyrrolidine
CID 55062903
1-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-isoindole
CID 65046310
1-(2-bromocyclopropyl)-2-(trifluoromethyl)benzene
CID 130539881
7-[2-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 16763630
(3aS,6aS)-5-[2-(trifluoromethyl)phenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole
CID 140698565
[(1S,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropyl]methanamine
CID 44572757
(3aR,6aR)-5-[2-(trifluoromethyl)phenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole
CID 130365993
(3aR,4R,9bR)-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126167495

Frequently Asked Questions

What is the IUPAC name of 5-[2-(trifluoromethyl)phenyl]-1,5-dihydro-4,1-benzoxazepine-2-thione?
The IUPAC name of 5-[2-(trifluoromethyl)phenyl]-1,5-dihydro-4,1-benzoxazepine-2-thione (CID 13068342) is 5-[2-(trifluoromethyl)phenyl]-1,5-dihydro-4,1-benzoxazepine-2-thione.
What is the SMILES notation for 5-[2-(trifluoromethyl)phenyl]-1,5-dihydro-4,1-benzoxazepine-2-thione?
The canonical SMILES for 5-[2-(trifluoromethyl)phenyl]-1,5-dihydro-4,1-benzoxazepine-2-thione is FC(F)(F)c1ccccc1C1OCC(=S)Nc2ccccc21.
What is the InChIKey of 5-[2-(trifluoromethyl)phenyl]-1,5-dihydro-4,1-benzoxazepine-2-thione?
The InChIKey is XEQNAWACONXHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NOS/c17-16(18,19)12-7-3-1-5-10(12)15-11-6-2-4-8-13(11)20-14(22)9-21-15/h1-8,15H,9H2,(H,20,22).
What are the key properties of 5-[2-(trifluoromethyl)phenyl]-1,5-dihydro-4,1-benzoxazepine-2-thione?
5-[2-(trifluoromethyl)phenyl]-1,5-dihydro-4,1-benzoxazepine-2-thione has a molecular weight of 323.34 g/mol, XLogP of 4.56, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(trifluoromethyl)phenyl]-1,5-dihydro-4,1-benzoxazepine-2-thione is sourced from PubChem (CID 13068342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).