5-chloro-4-methyl-6-[3-(trifluoromethyl)phenyl]-1,4-dihydro-3,1-benzoxazin-2-one

C16H11ClF3NO2 — CID 11609827

IUPAC5-chloro-4-methyl-6-[3-(trifluoromethyl)phenyl]-1,4-dihydro-3,1-benzoxazin-2-one
SMILESCC1OC(=O)Nc2ccc(-c3cccc(C(F)(F)F)c3)c(Cl)c21
InChIInChI=1S/C16H11ClF3NO2/c1-8-13-12(21-15(22)23-8)6-5-11(14(13)17)9-3-2-4-10(7-9)16(18,19)20/h2-8H,1H3,(H,21,22)
InChIKeyQXEVROIXVLGPQU-UHFFFAOYSA-N
MW341.72 g/mol
LogP5.65
Rot. Bonds1

About 5-chloro-4-methyl-6-[3-(trifluoromethyl)phenyl]-1,4-dihydro-3,1-benzoxazin-2-one

5-chloro-4-methyl-6-[3-(trifluoromethyl)phenyl]-1,4-dihydro-3,1-benzoxazin-2-one (PubChem CID 11609827) has the molecular formula C16H11ClF3NO2 and a molecular weight of 341.72 g/mol. Its IUPAC name is 5-chloro-4-methyl-6-[3-(trifluoromethyl)phenyl]-1,4-dihydro-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name5-chloro-4-methyl-6-[3-(trifluoromethyl)phenyl]-1,4-dihydro-3,1-benzoxazin-2-one
PubChem CID11609827
Molecular FormulaC16H11ClF3NO2
Molecular Weight341.72 g/mol
Exact Mass341.04
IUPAC Name5-chloro-4-methyl-6-[3-(trifluoromethyl)phenyl]-1,4-dihydro-3,1-benzoxazin-2-one
SMILESCC1OC(=O)Nc2ccc(-c3cccc(C(F)(F)F)c3)c(Cl)c21
InChIInChI=1S/C16H11ClF3NO2/c1-8-13-12(21-15(22)23-8)6-5-11(14(13)17)9-3-2-4-10(7-9)16(18,19)20/h2-8H,1H3,(H,21,22)
InChIKeyQXEVROIXVLGPQU-UHFFFAOYSA-N
XLogP5.65
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.72
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-chloro-4,4-dimethyl-6-[3-(trifluoromethyl)phenyl]-1H-3,1-benzoxazine-2-thione
CID 11717683
2-methyl-4-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]benzene
CID 134627753
4-chloro-2-methoxy-1-[3-(trifluoromethyl)phenyl]benzene
CID 134627944
4-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 77401770
3-methyl-4-[3-(trifluoromethyl)phenyl]-1H-pyridazin-6-one
CID 10682335
5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidine-2,4-dione
CID 13092013
6-chloro-4-methyl-1,4-dihydro-3,1-benzoxazin-2-one
CID 166066797
4-chloro-1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyridin-1-ium
CID 23345832
3-fluoro-4-[3-(trifluoromethyl)phenyl]-1H-pyridin-2-one
CID 133091798
7-azabicyclo[2.2.1]heptane;3-[3-(trifluoromethyl)phenyl]-1H-pyridazin-6-one
CID 67154905
1,2,3,4,5-pentachloro-6-[3-(trifluoromethyl)phenyl]benzene
CID 134617383
5-chloro-2-[3-(trifluoromethyl)phenyl]aniline
CID 79018103

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-methyl-6-[3-(trifluoromethyl)phenyl]-1,4-dihydro-3,1-benzoxazin-2-one?
The IUPAC name of 5-chloro-4-methyl-6-[3-(trifluoromethyl)phenyl]-1,4-dihydro-3,1-benzoxazin-2-one (CID 11609827) is 5-chloro-4-methyl-6-[3-(trifluoromethyl)phenyl]-1,4-dihydro-3,1-benzoxazin-2-one.
What is the SMILES notation for 5-chloro-4-methyl-6-[3-(trifluoromethyl)phenyl]-1,4-dihydro-3,1-benzoxazin-2-one?
The canonical SMILES for 5-chloro-4-methyl-6-[3-(trifluoromethyl)phenyl]-1,4-dihydro-3,1-benzoxazin-2-one is CC1OC(=O)Nc2ccc(-c3cccc(C(F)(F)F)c3)c(Cl)c21.
What is the InChIKey of 5-chloro-4-methyl-6-[3-(trifluoromethyl)phenyl]-1,4-dihydro-3,1-benzoxazin-2-one?
The InChIKey is QXEVROIXVLGPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3NO2/c1-8-13-12(21-15(22)23-8)6-5-11(14(13)17)9-3-2-4-10(7-9)16(18,19)20/h2-8H,1H3,(H,21,22).
What are the key properties of 5-chloro-4-methyl-6-[3-(trifluoromethyl)phenyl]-1,4-dihydro-3,1-benzoxazin-2-one?
5-chloro-4-methyl-6-[3-(trifluoromethyl)phenyl]-1,4-dihydro-3,1-benzoxazin-2-one has a molecular weight of 341.72 g/mol, XLogP of 5.65, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-methyl-6-[3-(trifluoromethyl)phenyl]-1,4-dihydro-3,1-benzoxazin-2-one is sourced from PubChem (CID 11609827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).