1,1,1-trifluoro-3-[8-(3-fluorophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol

C25H19F8NO3 — CID 24767824

IUPAC1,1,1-trifluoro-3-[8-(3-fluorophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol
SMILESOC(CN1c2cccc(-c3cccc(F)c3)c2OCC1c1cccc(OC(F)(F)C(F)F)c1)C(F)(F)F
InChIInChI=1S/C25H19F8NO3/c26-16-6-1-4-14(10-16)18-8-3-9-19-22(18)36-13-20(34(19)12-21(35)24(29,30)31)15-5-2-7-17(11-15)37-25(32,33)23(27)28/h1-11,20-21,23,35H,12-13H2
InChIKeyIGJUBSQVEFLKIU-UHFFFAOYSA-N
MW533.42 g/mol
LogP6.59
Rot. Bonds7

About 1,1,1-trifluoro-3-[8-(3-fluorophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol

1,1,1-trifluoro-3-[8-(3-fluorophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol (PubChem CID 24767824) has the molecular formula C25H19F8NO3 and a molecular weight of 533.42 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[8-(3-fluorophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[8-(3-fluorophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol
PubChem CID24767824
Molecular FormulaC25H19F8NO3
Molecular Weight533.42 g/mol
Exact Mass533.12
IUPAC Name1,1,1-trifluoro-3-[8-(3-fluorophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol
SMILESOC(CN1c2cccc(-c3cccc(F)c3)c2OCC1c1cccc(OC(F)(F)C(F)F)c1)C(F)(F)F
InChIInChI=1S/C25H19F8NO3/c26-16-6-1-4-14(10-16)18-8-3-9-19-22(18)36-13-20(34(19)12-21(35)24(29,30)31)15-5-2-7-17(11-15)37-25(32,33)23(27)28/h1-11,20-21,23,35H,12-13H2
InChIKeyIGJUBSQVEFLKIU-UHFFFAOYSA-N
XLogP6.59
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.42
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[8-(3-fluorophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-[8-(3-fluorophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol (CID 24767824) is 1,1,1-trifluoro-3-[8-(3-fluorophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-[8-(3-fluorophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-[8-(3-fluorophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol is OC(CN1c2cccc(-c3cccc(F)c3)c2OCC1c1cccc(OC(F)(F)C(F)F)c1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-[8-(3-fluorophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol?
The InChIKey is IGJUBSQVEFLKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F8NO3/c26-16-6-1-4-14(10-16)18-8-3-9-19-22(18)36-13-20(34(19)12-21(35)24(29,30)31)15-5-2-7-17(11-15)37-25(32,33)23(27)28/h1-11,20-21,23,35H,12-13H2.
What are the key properties of 1,1,1-trifluoro-3-[8-(3-fluorophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol?
1,1,1-trifluoro-3-[8-(3-fluorophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol has a molecular weight of 533.42 g/mol, XLogP of 6.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-[8-(3-fluorophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol is sourced from PubChem (CID 24767824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).