6-chloro-7-[[2-(trifluoromethyl)phenyl]methylamino]-4H-1,4-benzoxazin-3-one

C16H12ClF3N2O2 — CID 51114030

IUPAC6-chloro-7-[[2-(trifluoromethyl)phenyl]methylamino]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(NCc3ccccc3C(F)(F)F)c(Cl)cc2N1
InChIInChI=1S/C16H12ClF3N2O2/c17-11-5-13-14(24-8-15(23)22-13)6-12(11)21-7-9-3-1-2-4-10(9)16(18,19)20/h1-6,21H,7-8H2,(H,22,23)
InChIKeyUTORNBKYHCLMMQ-UHFFFAOYSA-N
MW356.73 g/mol
LogP4.30
Rot. Bonds3

About 6-chloro-7-[[2-(trifluoromethyl)phenyl]methylamino]-4H-1,4-benzoxazin-3-one

6-chloro-7-[[2-(trifluoromethyl)phenyl]methylamino]-4H-1,4-benzoxazin-3-one (PubChem CID 51114030) has the molecular formula C16H12ClF3N2O2 and a molecular weight of 356.73 g/mol. Its IUPAC name is 6-chloro-7-[[2-(trifluoromethyl)phenyl]methylamino]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-chloro-7-[[2-(trifluoromethyl)phenyl]methylamino]-4H-1,4-benzoxazin-3-one
PubChem CID51114030
Molecular FormulaC16H12ClF3N2O2
Molecular Weight356.73 g/mol
Exact Mass356.05
IUPAC Name6-chloro-7-[[2-(trifluoromethyl)phenyl]methylamino]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(NCc3ccccc3C(F)(F)F)c(Cl)cc2N1
InChIInChI=1S/C16H12ClF3N2O2/c17-11-5-13-14(24-8-15(23)22-13)6-12(11)21-7-9-3-1-2-4-10(9)16(18,19)20/h1-6,21H,7-8H2,(H,22,23)
InChIKeyUTORNBKYHCLMMQ-UHFFFAOYSA-N
XLogP4.30
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.73
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

7-[(2-bromophenyl)methylamino]-6-chloro-4H-1,4-benzoxazin-3-one
CID 43692888
6-chloro-7-(pyridin-2-ylmethylamino)-4H-1,4-benzoxazin-3-one
CID 43692882
trans-(1S,2S)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 97079945
6-[2-[2-(trifluoromethyl)phenyl]ethyl]-4H-1,4-benzoxazin-3-one
CID 11565976
7-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-6-chloro-4H-1,4-benzoxazin-3-one
CID 102832510
6-chloro-7-[(4,5-dibromothiophen-2-yl)methylamino]-4H-1,4-benzoxazin-3-one
CID 102832512
6-chloro-7-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-4H-1,4-benzoxazin-3-one
CID 81399867
6-chloro-7-[(1-methylimidazol-2-yl)methylamino]-4H-1,4-benzoxazin-3-one
CID 62357430
2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)amino]-N-phenyl-N-propan-2-ylacetamide
CID 33017501
6-chloro-7-[[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]amino]-4H-1,4-benzoxazin-3-one
CID 71897217
7-nitro-6-[(2-nitrophenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 133275047
6-chloro-7-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylamino]-4H-1,4-benzoxazin-3-one
CID 60537616

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-[[2-(trifluoromethyl)phenyl]methylamino]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-chloro-7-[[2-(trifluoromethyl)phenyl]methylamino]-4H-1,4-benzoxazin-3-one (CID 51114030) is 6-chloro-7-[[2-(trifluoromethyl)phenyl]methylamino]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-chloro-7-[[2-(trifluoromethyl)phenyl]methylamino]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-chloro-7-[[2-(trifluoromethyl)phenyl]methylamino]-4H-1,4-benzoxazin-3-one is O=C1COc2cc(NCc3ccccc3C(F)(F)F)c(Cl)cc2N1.
What is the InChIKey of 6-chloro-7-[[2-(trifluoromethyl)phenyl]methylamino]-4H-1,4-benzoxazin-3-one?
The InChIKey is UTORNBKYHCLMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3N2O2/c17-11-5-13-14(24-8-15(23)22-13)6-12(11)21-7-9-3-1-2-4-10(9)16(18,19)20/h1-6,21H,7-8H2,(H,22,23).
What are the key properties of 6-chloro-7-[[2-(trifluoromethyl)phenyl]methylamino]-4H-1,4-benzoxazin-3-one?
6-chloro-7-[[2-(trifluoromethyl)phenyl]methylamino]-4H-1,4-benzoxazin-3-one has a molecular weight of 356.73 g/mol, XLogP of 4.30, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-[[2-(trifluoromethyl)phenyl]methylamino]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 51114030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).