2,3-dihydro-1,4-benzoxazin-4-yl-[3-(trifluoromethyl)phenyl]methanone

C16H12F3NO2 — CID 5295598

IUPAC2,3-dihydro-1,4-benzoxazin-4-yl-[3-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cccc(C(F)(F)F)c1)N1CCOc2ccccc21
InChIInChI=1S/C16H12F3NO2/c17-16(18,19)12-5-3-4-11(10-12)15(21)20-8-9-22-14-7-2-1-6-13(14)20/h1-7,10H,8-9H2
InChIKeyUKPFQHKWBSDIFK-UHFFFAOYSA-N
MW307.27 g/mol
LogP3.74
Rot. Bonds1

About 2,3-dihydro-1,4-benzoxazin-4-yl-[3-(trifluoromethyl)phenyl]methanone

2,3-dihydro-1,4-benzoxazin-4-yl-[3-(trifluoromethyl)phenyl]methanone (PubChem CID 5295598) has the molecular formula C16H12F3NO2 and a molecular weight of 307.27 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzoxazin-4-yl-[3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzoxazin-4-yl-[3-(trifluoromethyl)phenyl]methanone
PubChem CID5295598
Molecular FormulaC16H12F3NO2
Molecular Weight307.27 g/mol
Exact Mass307.08
IUPAC Name2,3-dihydro-1,4-benzoxazin-4-yl-[3-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cccc(C(F)(F)F)c1)N1CCOc2ccccc21
InChIInChI=1S/C16H12F3NO2/c17-16(18,19)12-5-3-4-11(10-12)15(21)20-8-9-22-14-7-2-1-6-13(14)20/h1-7,10H,8-9H2
InChIKeyUKPFQHKWBSDIFK-UHFFFAOYSA-N
XLogP3.74
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2,3-dihydro-1,4-benzoxazin-4-yl-[3-(trifluoromethyl)phenyl]methanone 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 2,3-dihydro-1,4-benzoxazin-4-yl-[3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of 2,3-dihydro-1,4-benzoxazin-4-yl-[3-(trifluoromethyl)phenyl]methanone (CID 5295598) is 2,3-dihydro-1,4-benzoxazin-4-yl-[3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzoxazin-4-yl-[3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzoxazin-4-yl-[3-(trifluoromethyl)phenyl]methanone is O=C(c1cccc(C(F)(F)F)c1)N1CCOc2ccccc21.
What is the InChIKey of 2,3-dihydro-1,4-benzoxazin-4-yl-[3-(trifluoromethyl)phenyl]methanone?
The InChIKey is UKPFQHKWBSDIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO2/c17-16(18,19)12-5-3-4-11(10-12)15(21)20-8-9-22-14-7-2-1-6-13(14)20/h1-7,10H,8-9H2.
What are the key properties of 2,3-dihydro-1,4-benzoxazin-4-yl-[3-(trifluoromethyl)phenyl]methanone?
2,3-dihydro-1,4-benzoxazin-4-yl-[3-(trifluoromethyl)phenyl]methanone has a molecular weight of 307.27 g/mol, XLogP of 3.74, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzoxazin-4-yl-[3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 5295598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).