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

C17H9ClF3NO2 — CID 9034901

IUPAC2-[(Z)-1-chloro-2-[4-(trifluoromethyl)phenyl]ethenyl]-3,1-benzoxazin-4-one
SMILESO=c1oc(/C(Cl)=C/c2ccc(C(F)(F)F)cc2)nc2ccccc12
InChIInChI=1S/C17H9ClF3NO2/c18-13(9-10-5-7-11(8-6-10)17(19,20)21)15-22-14-4-2-1-3-12(14)16(23)24-15/h1-9H/b13-9-
InChIKeyDCFXATLMQRPLEY-LCYFTJDESA-N
MW351.71 g/mol
LogP4.94
Rot. Bonds2

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

2-[(Z)-1-chloro-2-[4-(trifluoromethyl)phenyl]ethenyl]-3,1-benzoxazin-4-one (PubChem CID 9034901) has the molecular formula C17H9ClF3NO2 and a molecular weight of 351.71 g/mol. Its IUPAC name is 2-[(Z)-1-chloro-2-[4-(trifluoromethyl)phenyl]ethenyl]-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-[(Z)-1-chloro-2-[4-(trifluoromethyl)phenyl]ethenyl]-3,1-benzoxazin-4-one
PubChem CID9034901
Molecular FormulaC17H9ClF3NO2
Molecular Weight351.71 g/mol
Exact Mass351.03
IUPAC Name2-[(Z)-1-chloro-2-[4-(trifluoromethyl)phenyl]ethenyl]-3,1-benzoxazin-4-one
SMILESO=c1oc(/C(Cl)=C/c2ccc(C(F)(F)F)cc2)nc2ccccc12
InChIInChI=1S/C17H9ClF3NO2/c18-13(9-10-5-7-11(8-6-10)17(19,20)21)15-22-14-4-2-1-3-12(14)16(23)24-15/h1-9H/b13-9-
InChIKeyDCFXATLMQRPLEY-LCYFTJDESA-N
XLogP4.94
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.71
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(Z)-1-chloro-2-[4-(difluoromethoxy)-3,5-dimethylphenyl]ethenyl]-3,1-benzoxazin-4-one
CID 9035263
2-[(Z)-1-chloro-2-(3-chloro-4-hydroxy-5-methoxyphenyl)ethenyl]-3,1-benzoxazin-4-one
CID 135574152
2-[(Z)-1-chloro-2-[4-(difluoromethoxy)-3-ethoxyphenyl]ethenyl]-3,1-benzoxazin-4-one
CID 9035275
2-[(Z)-1-chloro-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-3,1-benzoxazin-4-one
CID 9035122
2-[(Z)-2-(7-bromo-1,3-benzodioxol-5-yl)-1-chloroethenyl]-3,1-benzoxazin-4-one
CID 9035164
2-[(Z)-1-chloro-2-(4-hydroxy-3-methoxy-5-nitrophenyl)ethenyl]-3,1-benzoxazin-4-one
CID 135574151
2-[(Z)-1-chloro-2-(4-fluorophenyl)ethenyl]-3H-quinazolin-4-one
CID 135847750
(E)-3-(1,3-benzoxazol-2-yl)-4-[4-(trifluoromethyl)phenyl]but-3-enoate
CID 7802638
2-[(Z)-1-chloro-2-(4-methylphenyl)ethenyl]-1,3-benzoxazole
CID 9038895
2-[1-chloro-2-(4-fluorophenyl)ethenyl]-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 135452327
2-[2-[4-(trifluoromethyl)phenyl]ethenyl]quinoline-4-carboxylic acid
CID 3340694
2-[(Z)-1-chloro-2-(4-methylsulfanylphenyl)ethenyl]-1,3-benzoxazole
CID 9038906

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-chloro-2-[4-(trifluoromethyl)phenyl]ethenyl]-3,1-benzoxazin-4-one?
The IUPAC name of 2-[(Z)-1-chloro-2-[4-(trifluoromethyl)phenyl]ethenyl]-3,1-benzoxazin-4-one (CID 9034901) is 2-[(Z)-1-chloro-2-[4-(trifluoromethyl)phenyl]ethenyl]-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-[(Z)-1-chloro-2-[4-(trifluoromethyl)phenyl]ethenyl]-3,1-benzoxazin-4-one?
The canonical SMILES for 2-[(Z)-1-chloro-2-[4-(trifluoromethyl)phenyl]ethenyl]-3,1-benzoxazin-4-one is O=c1oc(/C(Cl)=C/c2ccc(C(F)(F)F)cc2)nc2ccccc12.
What is the InChIKey of 2-[(Z)-1-chloro-2-[4-(trifluoromethyl)phenyl]ethenyl]-3,1-benzoxazin-4-one?
The InChIKey is DCFXATLMQRPLEY-LCYFTJDESA-N. The full InChI is InChI=1S/C17H9ClF3NO2/c18-13(9-10-5-7-11(8-6-10)17(19,20)21)15-22-14-4-2-1-3-12(14)16(23)24-15/h1-9H/b13-9-.
What are the key properties of 2-[(Z)-1-chloro-2-[4-(trifluoromethyl)phenyl]ethenyl]-3,1-benzoxazin-4-one?
2-[(Z)-1-chloro-2-[4-(trifluoromethyl)phenyl]ethenyl]-3,1-benzoxazin-4-one has a molecular weight of 351.71 g/mol, XLogP of 4.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-chloro-2-[4-(trifluoromethyl)phenyl]ethenyl]-3,1-benzoxazin-4-one is sourced from PubChem (CID 9034901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).