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

C25H20F7NO3 — CID 24767817

IUPAC4-ethyl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine
SMILESCCN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2OCC1c1cccc(OC(F)(F)C(F)F)c1
InChIInChI=1S/C25H20F7NO3/c1-2-33-20-11-5-10-19(15-6-3-9-18(12-15)36-25(30,31)32)22(20)34-14-21(33)16-7-4-8-17(13-16)35-24(28,29)23(26)27/h3-13,21,23H,2,14H2,1H3
InChIKeyWGMBJQOPUJXELM-UHFFFAOYSA-N
MW515.43 g/mol
LogP7.45
Rot. Bonds7

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

4-ethyl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine (PubChem CID 24767817) has the molecular formula C25H20F7NO3 and a molecular weight of 515.43 g/mol. Its IUPAC name is 4-ethyl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name4-ethyl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine
PubChem CID24767817
Molecular FormulaC25H20F7NO3
Molecular Weight515.43 g/mol
Exact Mass515.13
IUPAC Name4-ethyl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine
SMILESCCN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2OCC1c1cccc(OC(F)(F)C(F)F)c1
InChIInChI=1S/C25H20F7NO3/c1-2-33-20-11-5-10-19(15-6-3-9-18(12-15)36-25(30,31)32)22(20)34-14-21(33)16-7-4-8-17(13-16)35-24(28,29)23(26)27/h3-13,21,23H,2,14H2,1H3
InChIKeyWGMBJQOPUJXELM-UHFFFAOYSA-N
XLogP7.45
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.43
LogP ≤ 57.45
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-ethyl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 4-ethyl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine (CID 24767817) is 4-ethyl-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-ethyl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 4-ethyl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine is CCN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2OCC1c1cccc(OC(F)(F)C(F)F)c1.
What is the InChIKey of 4-ethyl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine?
The InChIKey is WGMBJQOPUJXELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F7NO3/c1-2-33-20-11-5-10-19(15-6-3-9-18(12-15)36-25(30,31)32)22(20)34-14-21(33)16-7-4-8-17(13-16)35-24(28,29)23(26)27/h3-13,21,23H,2,14H2,1H3.
What are the key properties of 4-ethyl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine?
4-ethyl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine has a molecular weight of 515.43 g/mol, XLogP of 7.45, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 24767817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).