7-methyl-N-(4-methylphenyl)-2-phenyl-2-(trifluoromethyl)-1,3-benzoxazin-4-amine

C23H19F3N2O — CID 15446669

IUPAC7-methyl-N-(4-methylphenyl)-2-phenyl-2-(trifluoromethyl)-1,3-benzoxazin-4-amine
SMILESCc1ccc(NC2=NC(c3ccccc3)(C(F)(F)F)Oc3cc(C)ccc32)cc1
InChIInChI=1S/C23H19F3N2O/c1-15-8-11-18(12-9-15)27-21-19-13-10-16(2)14-20(19)29-22(28-21,23(24,25)26)17-6-4-3-5-7-17/h3-14H,1-2H3,(H,27,28)
InChIKeyVCPFMTUMBYHRJV-UHFFFAOYSA-N
MW396.41 g/mol
LogP5.97
Rot. Bonds2

About 7-methyl-N-(4-methylphenyl)-2-phenyl-2-(trifluoromethyl)-1,3-benzoxazin-4-amine

7-methyl-N-(4-methylphenyl)-2-phenyl-2-(trifluoromethyl)-1,3-benzoxazin-4-amine (PubChem CID 15446669) has the molecular formula C23H19F3N2O and a molecular weight of 396.41 g/mol. Its IUPAC name is 7-methyl-N-(4-methylphenyl)-2-phenyl-2-(trifluoromethyl)-1,3-benzoxazin-4-amine.

Molecular Properties

Compound Name7-methyl-N-(4-methylphenyl)-2-phenyl-2-(trifluoromethyl)-1,3-benzoxazin-4-amine
PubChem CID15446669
Molecular FormulaC23H19F3N2O
Molecular Weight396.41 g/mol
Exact Mass396.14
IUPAC Name7-methyl-N-(4-methylphenyl)-2-phenyl-2-(trifluoromethyl)-1,3-benzoxazin-4-amine
SMILESCc1ccc(NC2=NC(c3ccccc3)(C(F)(F)F)Oc3cc(C)ccc32)cc1
InChIInChI=1S/C23H19F3N2O/c1-15-8-11-18(12-9-15)27-21-19-13-10-16(2)14-20(19)29-22(28-21,23(24,25)26)17-6-4-3-5-7-17/h3-14H,1-2H3,(H,27,28)
InChIKeyVCPFMTUMBYHRJV-UHFFFAOYSA-N
XLogP5.97
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.41
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-N-(4-methylphenyl)-2-phenyl-2-(trifluoromethyl)-1,3-benzoxazin-4-amine?
The IUPAC name of 7-methyl-N-(4-methylphenyl)-2-phenyl-2-(trifluoromethyl)-1,3-benzoxazin-4-amine (CID 15446669) is 7-methyl-N-(4-methylphenyl)-2-phenyl-2-(trifluoromethyl)-1,3-benzoxazin-4-amine.
What is the SMILES notation for 7-methyl-N-(4-methylphenyl)-2-phenyl-2-(trifluoromethyl)-1,3-benzoxazin-4-amine?
The canonical SMILES for 7-methyl-N-(4-methylphenyl)-2-phenyl-2-(trifluoromethyl)-1,3-benzoxazin-4-amine is Cc1ccc(NC2=NC(c3ccccc3)(C(F)(F)F)Oc3cc(C)ccc32)cc1.
What is the InChIKey of 7-methyl-N-(4-methylphenyl)-2-phenyl-2-(trifluoromethyl)-1,3-benzoxazin-4-amine?
The InChIKey is VCPFMTUMBYHRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O/c1-15-8-11-18(12-9-15)27-21-19-13-10-16(2)14-20(19)29-22(28-21,23(24,25)26)17-6-4-3-5-7-17/h3-14H,1-2H3,(H,27,28).
What are the key properties of 7-methyl-N-(4-methylphenyl)-2-phenyl-2-(trifluoromethyl)-1,3-benzoxazin-4-amine?
7-methyl-N-(4-methylphenyl)-2-phenyl-2-(trifluoromethyl)-1,3-benzoxazin-4-amine has a molecular weight of 396.41 g/mol, XLogP of 5.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-N-(4-methylphenyl)-2-phenyl-2-(trifluoromethyl)-1,3-benzoxazin-4-amine is sourced from PubChem (CID 15446669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).