6-[2-[2-(trifluoromethyl)phenyl]ethyl]-4H-1,4-benzoxazin-3-one

C17H14F3NO2 — CID 11565976

IUPAC6-[2-[2-(trifluoromethyl)phenyl]ethyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(CCc3ccccc3C(F)(F)F)cc2N1
InChIInChI=1S/C17H14F3NO2/c18-17(19,20)13-4-2-1-3-12(13)7-5-11-6-8-15-14(9-11)21-16(22)10-23-15/h1-4,6,8-9H,5,7,10H2,(H,21,22)
InChIKeyBVIJQQZSKPLOHI-UHFFFAOYSA-N
MW321.30 g/mol
LogP3.82
Rot. Bonds3

About 6-[2-[2-(trifluoromethyl)phenyl]ethyl]-4H-1,4-benzoxazin-3-one

6-[2-[2-(trifluoromethyl)phenyl]ethyl]-4H-1,4-benzoxazin-3-one (PubChem CID 11565976) has the molecular formula C17H14F3NO2 and a molecular weight of 321.30 g/mol. Its IUPAC name is 6-[2-[2-(trifluoromethyl)phenyl]ethyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-[2-(trifluoromethyl)phenyl]ethyl]-4H-1,4-benzoxazin-3-one
PubChem CID11565976
Molecular FormulaC17H14F3NO2
Molecular Weight321.30 g/mol
Exact Mass321.10
IUPAC Name6-[2-[2-(trifluoromethyl)phenyl]ethyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(CCc3ccccc3C(F)(F)F)cc2N1
InChIInChI=1S/C17H14F3NO2/c18-17(19,20)13-4-2-1-3-12(13)7-5-11-6-8-15-14(9-11)21-16(22)10-23-15/h1-4,6,8-9H,5,7,10H2,(H,21,22)
InChIKeyBVIJQQZSKPLOHI-UHFFFAOYSA-N
XLogP3.82
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-[2-(2,4-difluorophenyl)ethyl]-4H-1,4-benzoxazin-3-one
CID 127033260
6-chloro-7-[[2-(trifluoromethyl)phenyl]methylamino]-4H-1,4-benzoxazin-3-one
CID 51114030
6-(chloromethyl)-4H-1,4-benzoxazin-3-one
CID 43121482
6-(2,2-dimethylpropyl)-4H-1,4-benzoxazin-3-one
CID 59743795
4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[2-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
CID 59801903
2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetohydrazide
CID 19002730
2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetaldehyde
CID 91313215
6-[(2-phenylethylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075286
6-[3-(tert-butylamino)propyl]-4H-1,4-benzoxazin-3-one
CID 96678081
2-(3-oxo-4H-1,4-benzoxazin-6-yl)-N-phenylacetamide
CID 110770297
6-(3-chloro-2-oxopropyl)-4H-1,4-benzoxazin-3-one
CID 140510759
6-[(2-fluoroanilino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075300

Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-(trifluoromethyl)phenyl]ethyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-[2-(trifluoromethyl)phenyl]ethyl]-4H-1,4-benzoxazin-3-one (CID 11565976) is 6-[2-[2-(trifluoromethyl)phenyl]ethyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-[2-(trifluoromethyl)phenyl]ethyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-[2-(trifluoromethyl)phenyl]ethyl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(CCc3ccccc3C(F)(F)F)cc2N1.
What is the InChIKey of 6-[2-[2-(trifluoromethyl)phenyl]ethyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is BVIJQQZSKPLOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO2/c18-17(19,20)13-4-2-1-3-12(13)7-5-11-6-8-15-14(9-11)21-16(22)10-23-15/h1-4,6,8-9H,5,7,10H2,(H,21,22).
What are the key properties of 6-[2-[2-(trifluoromethyl)phenyl]ethyl]-4H-1,4-benzoxazin-3-one?
6-[2-[2-(trifluoromethyl)phenyl]ethyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 321.30 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[2-(trifluoromethyl)phenyl]ethyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 11565976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).