3-[3,8-bis[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-1,1,1-trifluoropropan-2-ol

C25H18F9NO4 — CID 24767839

IUPAC3-[3,8-bis[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-1,1,1-trifluoropropan-2-ol
SMILESOC(CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2OCC1c1cccc(OC(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C25H18F9NO4/c26-23(27,28)21(36)12-35-19-9-3-8-18(14-4-1-6-16(10-14)38-24(29,30)31)22(19)37-13-20(35)15-5-2-7-17(11-15)39-25(32,33)34/h1-11,20-21,36H,12-13H2
InChIKeyXUVJHZWXIRXGHU-UHFFFAOYSA-N
MW567.40 g/mol
LogP7.01
Rot. Bonds6

About 3-[3,8-bis[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-1,1,1-trifluoropropan-2-ol

3-[3,8-bis[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-1,1,1-trifluoropropan-2-ol (PubChem CID 24767839) has the molecular formula C25H18F9NO4 and a molecular weight of 567.40 g/mol. Its IUPAC name is 3-[3,8-bis[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-[3,8-bis[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-1,1,1-trifluoropropan-2-ol
PubChem CID24767839
Molecular FormulaC25H18F9NO4
Molecular Weight567.40 g/mol
Exact Mass567.11
IUPAC Name3-[3,8-bis[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-1,1,1-trifluoropropan-2-ol
SMILESOC(CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2OCC1c1cccc(OC(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C25H18F9NO4/c26-23(27,28)21(36)12-35-19-9-3-8-18(14-4-1-6-16(10-14)38-24(29,30)31)22(19)37-13-20(35)15-5-2-7-17(11-15)39-25(32,33)34/h1-11,20-21,36H,12-13H2
InChIKeyXUVJHZWXIRXGHU-UHFFFAOYSA-N
XLogP7.01
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.40
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[3,8-bis[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-1,1,1-trifluoropropan-2-ol 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 3-[3,8-bis[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-[3,8-bis[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-1,1,1-trifluoropropan-2-ol (CID 24767839) is 3-[3,8-bis[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-[3,8-bis[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-[3,8-bis[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-1,1,1-trifluoropropan-2-ol is OC(CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2OCC1c1cccc(OC(F)(F)F)c1)C(F)(F)F.
What is the InChIKey of 3-[3,8-bis[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is XUVJHZWXIRXGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F9NO4/c26-23(27,28)21(36)12-35-19-9-3-8-18(14-4-1-6-16(10-14)38-24(29,30)31)22(19)37-13-20(35)15-5-2-7-17(11-15)39-25(32,33)34/h1-11,20-21,36H,12-13H2.
What are the key properties of 3-[3,8-bis[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-1,1,1-trifluoropropan-2-ol?
3-[3,8-bis[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 567.40 g/mol, XLogP of 7.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,8-bis[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 24767839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).