4-propyl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine

C26H22F7NO3 — CID 24767818

IUPAC4-propyl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine
SMILESCCCN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2OCC1c1cccc(OC(F)(F)C(F)F)c1
InChIInChI=1S/C26H22F7NO3/c1-2-12-34-21-11-5-10-20(16-6-3-9-19(13-16)37-26(31,32)33)23(21)35-15-22(34)17-7-4-8-18(14-17)36-25(29,30)24(27)28/h3-11,13-14,22,24H,2,12,15H2,1H3
InChIKeyUZNICJDFQNTYNC-UHFFFAOYSA-N
MW529.45 g/mol
LogP7.84
Rot. Bonds8

About 4-propyl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine

4-propyl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine (PubChem CID 24767818) has the molecular formula C26H22F7NO3 and a molecular weight of 529.45 g/mol. Its IUPAC name is 4-propyl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name4-propyl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine
PubChem CID24767818
Molecular FormulaC26H22F7NO3
Molecular Weight529.45 g/mol
Exact Mass529.15
IUPAC Name4-propyl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine
SMILESCCCN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2OCC1c1cccc(OC(F)(F)C(F)F)c1
InChIInChI=1S/C26H22F7NO3/c1-2-12-34-21-11-5-10-20(16-6-3-9-19(13-16)37-26(31,32)33)23(21)35-15-22(34)17-7-4-8-18(14-17)36-25(29,30)24(27)28/h3-11,13-14,22,24H,2,12,15H2,1H3
InChIKeyUZNICJDFQNTYNC-UHFFFAOYSA-N
XLogP7.84
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.45
LogP ≤ 57.84
H-Bond Donors ≤ 50
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 4-propyl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 4-propyl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine (CID 24767818) is 4-propyl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 4-propyl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 4-propyl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine is CCCN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2OCC1c1cccc(OC(F)(F)C(F)F)c1.
What is the InChIKey of 4-propyl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine?
The InChIKey is UZNICJDFQNTYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F7NO3/c1-2-12-34-21-11-5-10-20(16-6-3-9-19(13-16)37-26(31,32)33)23(21)35-15-22(34)17-7-4-8-18(14-17)36-25(29,30)24(27)28/h3-11,13-14,22,24H,2,12,15H2,1H3.
What are the key properties of 4-propyl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine?
4-propyl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine has a molecular weight of 529.45 g/mol, XLogP of 7.84, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 24767818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).