4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-2-(trifluoromethyl)phenol

C16H14F3NO2 — CID 117219963

IUPAC4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-2-(trifluoromethyl)phenol
SMILESOc1ccc(CN2CCOc3ccccc32)cc1C(F)(F)F
InChIInChI=1S/C16H14F3NO2/c17-16(18,19)12-9-11(5-6-14(12)21)10-20-7-8-22-15-4-2-1-3-13(15)20/h1-6,9,21H,7-8,10H2
InChIKeyUJZZKTWXZADSJK-UHFFFAOYSA-N
MW309.29 g/mol
LogP3.81
Rot. Bonds2

About 4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-2-(trifluoromethyl)phenol

4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-2-(trifluoromethyl)phenol (PubChem CID 117219963) has the molecular formula C16H14F3NO2 and a molecular weight of 309.29 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-2-(trifluoromethyl)phenol.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-2-(trifluoromethyl)phenol
PubChem CID117219963
Molecular FormulaC16H14F3NO2
Molecular Weight309.29 g/mol
Exact Mass309.10
IUPAC Name4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-2-(trifluoromethyl)phenol
SMILESOc1ccc(CN2CCOc3ccccc32)cc1C(F)(F)F
InChIInChI=1S/C16H14F3NO2/c17-16(18,19)12-9-11(5-6-14(12)21)10-20-7-8-22-15-4-2-1-3-13(15)20/h1-6,9,21H,7-8,10H2
InChIKeyUJZZKTWXZADSJK-UHFFFAOYSA-N
XLogP3.81
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-2-(trifluoromethyl)phenol 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 4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-2-(trifluoromethyl)phenol?
The IUPAC name of 4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-2-(trifluoromethyl)phenol (CID 117219963) is 4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-2-(trifluoromethyl)phenol.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-2-(trifluoromethyl)phenol?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-2-(trifluoromethyl)phenol is Oc1ccc(CN2CCOc3ccccc32)cc1C(F)(F)F.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-2-(trifluoromethyl)phenol?
The InChIKey is UJZZKTWXZADSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO2/c17-16(18,19)12-9-11(5-6-14(12)21)10-20-7-8-22-15-4-2-1-3-13(15)20/h1-6,9,21H,7-8,10H2.
What are the key properties of 4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-2-(trifluoromethyl)phenol?
4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-2-(trifluoromethyl)phenol has a molecular weight of 309.29 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-2-(trifluoromethyl)phenol is sourced from PubChem (CID 117219963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).