6,8-dichloro-2-[3-(trifluoromethyl)phenyl]-3,1-benzoxazin-4-one

C15H6Cl2F3NO2 — CID 1042624

IUPAC6,8-dichloro-2-[3-(trifluoromethyl)phenyl]-3,1-benzoxazin-4-one
SMILESO=c1oc(-c2cccc(C(F)(F)F)c2)nc2c(Cl)cc(Cl)cc12
InChIInChI=1S/C15H6Cl2F3NO2/c16-9-5-10-12(11(17)6-9)21-13(23-14(10)22)7-2-1-3-8(4-7)15(18,19)20/h1-6H
InChIKeyUYVHVZVFCQMUTO-UHFFFAOYSA-N
MW360.12 g/mol
LogP5.18
Rot. Bonds1

About 6,8-dichloro-2-[3-(trifluoromethyl)phenyl]-3,1-benzoxazin-4-one

6,8-dichloro-2-[3-(trifluoromethyl)phenyl]-3,1-benzoxazin-4-one (PubChem CID 1042624) has the molecular formula C15H6Cl2F3NO2 and a molecular weight of 360.12 g/mol. Its IUPAC name is 6,8-dichloro-2-[3-(trifluoromethyl)phenyl]-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name6,8-dichloro-2-[3-(trifluoromethyl)phenyl]-3,1-benzoxazin-4-one
PubChem CID1042624
Molecular FormulaC15H6Cl2F3NO2
Molecular Weight360.12 g/mol
Exact Mass358.97
IUPAC Name6,8-dichloro-2-[3-(trifluoromethyl)phenyl]-3,1-benzoxazin-4-one
SMILESO=c1oc(-c2cccc(C(F)(F)F)c2)nc2c(Cl)cc(Cl)cc12
InChIInChI=1S/C15H6Cl2F3NO2/c16-9-5-10-12(11(17)6-9)21-13(23-14(10)22)7-2-1-3-8(4-7)15(18,19)20/h1-6H
InChIKeyUYVHVZVFCQMUTO-UHFFFAOYSA-N
XLogP5.18
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.12
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6,7,8-trimethoxy-2-[3-(trifluoromethyl)phenyl]-3,1-benzoxazin-4-one
CID 2799160
ethyl 6,8-dichloro-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate
CID 631054
8-chloro-2-pyridin-3-yl-3,1-benzoxazin-4-one
CID 42589099
1,4-dichloro-2-[3-(trifluoromethyl)phenyl]benzene
CID 118992050
5-ethyl-4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole
CID 21334537
1,2,3,4,5-pentachloro-6-[3-(trifluoromethyl)phenyl]benzene
CID 134617383
2,3,5,6-tetrafluoro-4-[3-(trifluoromethyl)phenyl]pyridine
CID 119006662
1,2,4-trichloro-3-[3-(trifluoromethyl)phenyl]benzene
CID 119011151
2-[3,5-bis(trifluoromethyl)phenyl]-6-(2-phenylpropan-2-yl)-3,1-benzoxazin-4-one
CID 58870486
5-(aminomethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylic acid
CID 115059776
[4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methanol
CID 21300962
methyl 5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylate
CID 122477173

Frequently Asked Questions

What is the IUPAC name of 6,8-dichloro-2-[3-(trifluoromethyl)phenyl]-3,1-benzoxazin-4-one?
The IUPAC name of 6,8-dichloro-2-[3-(trifluoromethyl)phenyl]-3,1-benzoxazin-4-one (CID 1042624) is 6,8-dichloro-2-[3-(trifluoromethyl)phenyl]-3,1-benzoxazin-4-one.
What is the SMILES notation for 6,8-dichloro-2-[3-(trifluoromethyl)phenyl]-3,1-benzoxazin-4-one?
The canonical SMILES for 6,8-dichloro-2-[3-(trifluoromethyl)phenyl]-3,1-benzoxazin-4-one is O=c1oc(-c2cccc(C(F)(F)F)c2)nc2c(Cl)cc(Cl)cc12.
What is the InChIKey of 6,8-dichloro-2-[3-(trifluoromethyl)phenyl]-3,1-benzoxazin-4-one?
The InChIKey is UYVHVZVFCQMUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H6Cl2F3NO2/c16-9-5-10-12(11(17)6-9)21-13(23-14(10)22)7-2-1-3-8(4-7)15(18,19)20/h1-6H.
What are the key properties of 6,8-dichloro-2-[3-(trifluoromethyl)phenyl]-3,1-benzoxazin-4-one?
6,8-dichloro-2-[3-(trifluoromethyl)phenyl]-3,1-benzoxazin-4-one has a molecular weight of 360.12 g/mol, XLogP of 5.18, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dichloro-2-[3-(trifluoromethyl)phenyl]-3,1-benzoxazin-4-one is sourced from PubChem (CID 1042624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).