3-[2-[2,4-bis(trifluoromethyl)phenyl]ethenyl]-7-(dimethylamino)-1,4-benzoxazin-2-one

C20H14F6N2O2 — CID 167387482

IUPAC3-[2-[2,4-bis(trifluoromethyl)phenyl]ethenyl]-7-(dimethylamino)-1,4-benzoxazin-2-one
SMILESCN(C)c1ccc2nc(C=Cc3ccc(C(F)(F)F)cc3C(F)(F)F)c(=O)oc2c1
InChIInChI=1S/C20H14F6N2O2/c1-28(2)13-6-8-15-17(10-13)30-18(29)16(27-15)7-4-11-3-5-12(19(21,22)23)9-14(11)20(24,25)26/h3-10H,1-2H3
InChIKeyZVJCLPCFEWCTDF-UHFFFAOYSA-N
MW428.33 g/mol
LogP5.46
Rot. Bonds3

About 3-[2-[2,4-bis(trifluoromethyl)phenyl]ethenyl]-7-(dimethylamino)-1,4-benzoxazin-2-one

3-[2-[2,4-bis(trifluoromethyl)phenyl]ethenyl]-7-(dimethylamino)-1,4-benzoxazin-2-one (PubChem CID 167387482) has the molecular formula C20H14F6N2O2 and a molecular weight of 428.33 g/mol. Its IUPAC name is 3-[2-[2,4-bis(trifluoromethyl)phenyl]ethenyl]-7-(dimethylamino)-1,4-benzoxazin-2-one.

Molecular Properties

Compound Name3-[2-[2,4-bis(trifluoromethyl)phenyl]ethenyl]-7-(dimethylamino)-1,4-benzoxazin-2-one
PubChem CID167387482
Molecular FormulaC20H14F6N2O2
Molecular Weight428.33 g/mol
Exact Mass428.10
IUPAC Name3-[2-[2,4-bis(trifluoromethyl)phenyl]ethenyl]-7-(dimethylamino)-1,4-benzoxazin-2-one
SMILESCN(C)c1ccc2nc(C=Cc3ccc(C(F)(F)F)cc3C(F)(F)F)c(=O)oc2c1
InChIInChI=1S/C20H14F6N2O2/c1-28(2)13-6-8-15-17(10-13)30-18(29)16(27-15)7-4-11-3-5-12(19(21,22)23)9-14(11)20(24,25)26/h3-10H,1-2H3
InChIKeyZVJCLPCFEWCTDF-UHFFFAOYSA-N
XLogP5.46
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.33
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2,4-bis(trifluoromethyl)phenyl]ethenyl]-7-(dimethylamino)-1,4-benzoxazin-2-one?
The IUPAC name of 3-[2-[2,4-bis(trifluoromethyl)phenyl]ethenyl]-7-(dimethylamino)-1,4-benzoxazin-2-one (CID 167387482) is 3-[2-[2,4-bis(trifluoromethyl)phenyl]ethenyl]-7-(dimethylamino)-1,4-benzoxazin-2-one.
What is the SMILES notation for 3-[2-[2,4-bis(trifluoromethyl)phenyl]ethenyl]-7-(dimethylamino)-1,4-benzoxazin-2-one?
The canonical SMILES for 3-[2-[2,4-bis(trifluoromethyl)phenyl]ethenyl]-7-(dimethylamino)-1,4-benzoxazin-2-one is CN(C)c1ccc2nc(C=Cc3ccc(C(F)(F)F)cc3C(F)(F)F)c(=O)oc2c1.
What is the InChIKey of 3-[2-[2,4-bis(trifluoromethyl)phenyl]ethenyl]-7-(dimethylamino)-1,4-benzoxazin-2-one?
The InChIKey is ZVJCLPCFEWCTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F6N2O2/c1-28(2)13-6-8-15-17(10-13)30-18(29)16(27-15)7-4-11-3-5-12(19(21,22)23)9-14(11)20(24,25)26/h3-10H,1-2H3.
What are the key properties of 3-[2-[2,4-bis(trifluoromethyl)phenyl]ethenyl]-7-(dimethylamino)-1,4-benzoxazin-2-one?
3-[2-[2,4-bis(trifluoromethyl)phenyl]ethenyl]-7-(dimethylamino)-1,4-benzoxazin-2-one has a molecular weight of 428.33 g/mol, XLogP of 5.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2,4-bis(trifluoromethyl)phenyl]ethenyl]-7-(dimethylamino)-1,4-benzoxazin-2-one is sourced from PubChem (CID 167387482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).