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

C15H9ClF3NO2 — CID 154678653

IUPAC3-[4-chloro-3-(trifluoromethyl)phenyl]-4H-1,3-benzoxazin-2-one
SMILESO=C1Oc2ccccc2CN1c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C15H9ClF3NO2/c16-12-6-5-10(7-11(12)15(17,18)19)20-8-9-3-1-2-4-13(9)22-14(20)21/h1-7H,8H2
InChIKeySDQWOZVQIIAIAN-UHFFFAOYSA-N
MW327.69 g/mol
LogP4.88
Rot. Bonds1

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

3-[4-chloro-3-(trifluoromethyl)phenyl]-4H-1,3-benzoxazin-2-one (PubChem CID 154678653) has the molecular formula C15H9ClF3NO2 and a molecular weight of 327.69 g/mol. Its IUPAC name is 3-[4-chloro-3-(trifluoromethyl)phenyl]-4H-1,3-benzoxazin-2-one.

Molecular Properties

Compound Name3-[4-chloro-3-(trifluoromethyl)phenyl]-4H-1,3-benzoxazin-2-one
PubChem CID154678653
Molecular FormulaC15H9ClF3NO2
Molecular Weight327.69 g/mol
Exact Mass327.03
IUPAC Name3-[4-chloro-3-(trifluoromethyl)phenyl]-4H-1,3-benzoxazin-2-one
SMILESO=C1Oc2ccccc2CN1c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C15H9ClF3NO2/c16-12-6-5-10(7-11(12)15(17,18)19)20-8-9-3-1-2-4-13(9)22-14(20)21/h1-7H,8H2
InChIKeySDQWOZVQIIAIAN-UHFFFAOYSA-N
XLogP4.88
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.69
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-[4-chloro-3-(trifluoromethyl)phenyl]-4H-1,3-benzoxazin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,4-bis[4-chloro-3-(trifluoromethyl)phenyl]piperazine-2,5-dione
CID 126243563
2-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-4-amine
CID 43370032
1-[4-chloro-3-(trifluoromethyl)phenyl]aziridine
CID 134445527
1-[4-chloro-3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 3729076
1-[4-chloro-3-(trifluoromethyl)phenyl]pyrrole
CID 4715179
2-[4-chloro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-2,6-naphthyridine
CID 175903775
(15S,19R)-1,8-dibromo-17-[4-chloro-3-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 98104208
2-[4-chloro-3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 3508914
4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(trifluoromethyl)aniline
CID 28510065
(1R,2S,6S,7R,8S,10R)-4-[4-chloro-3-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 100811571
1-[4-chloro-3-(trifluoromethyl)phenyl]-N,N-diethyl-5-oxopyrrolidine-3-carboxamide
CID 113190810
(1S,2S,6S,7S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126374137

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-(trifluoromethyl)phenyl]-4H-1,3-benzoxazin-2-one?
The IUPAC name of 3-[4-chloro-3-(trifluoromethyl)phenyl]-4H-1,3-benzoxazin-2-one (CID 154678653) is 3-[4-chloro-3-(trifluoromethyl)phenyl]-4H-1,3-benzoxazin-2-one.
What is the SMILES notation for 3-[4-chloro-3-(trifluoromethyl)phenyl]-4H-1,3-benzoxazin-2-one?
The canonical SMILES for 3-[4-chloro-3-(trifluoromethyl)phenyl]-4H-1,3-benzoxazin-2-one is O=C1Oc2ccccc2CN1c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 3-[4-chloro-3-(trifluoromethyl)phenyl]-4H-1,3-benzoxazin-2-one?
The InChIKey is SDQWOZVQIIAIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF3NO2/c16-12-6-5-10(7-11(12)15(17,18)19)20-8-9-3-1-2-4-13(9)22-14(20)21/h1-7H,8H2.
What are the key properties of 3-[4-chloro-3-(trifluoromethyl)phenyl]-4H-1,3-benzoxazin-2-one?
3-[4-chloro-3-(trifluoromethyl)phenyl]-4H-1,3-benzoxazin-2-one has a molecular weight of 327.69 g/mol, XLogP of 4.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-(trifluoromethyl)phenyl]-4H-1,3-benzoxazin-2-one is sourced from PubChem (CID 154678653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).