2-[3-(3-methoxyphenyl)phenyl]-2-methyl-1,3-benzoxazin-4-amine;2,2,2-trifluoroacetic acid

C24H21F3N2O4 — CID 16731238

IUPAC2-[3-(3-methoxyphenyl)phenyl]-2-methyl-1,3-benzoxazin-4-amine;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(-c2cccc(C3(C)N=C(N)c4ccccc4O3)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H20N2O2.C2HF3O2/c1-22(24-21(23)19-11-3-4-12-20(19)26-22)17-9-5-7-15(13-17)16-8-6-10-18(14-16)25-2;3-2(4,5)1(6)7/h3-14H,1-2H3,(H2,23,24);(H,6,7)
InChIKeyYQYFQGAKNKITRN-UHFFFAOYSA-N
MW458.44 g/mol
LogP4.97
Rot. Bonds3

About 2-[3-(3-methoxyphenyl)phenyl]-2-methyl-1,3-benzoxazin-4-amine;2,2,2-trifluoroacetic acid

2-[3-(3-methoxyphenyl)phenyl]-2-methyl-1,3-benzoxazin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 16731238) has the molecular formula C24H21F3N2O4 and a molecular weight of 458.44 g/mol. Its IUPAC name is 2-[3-(3-methoxyphenyl)phenyl]-2-methyl-1,3-benzoxazin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[3-(3-methoxyphenyl)phenyl]-2-methyl-1,3-benzoxazin-4-amine;2,2,2-trifluoroacetic acid
PubChem CID16731238
Molecular FormulaC24H21F3N2O4
Molecular Weight458.44 g/mol
Exact Mass458.15
IUPAC Name2-[3-(3-methoxyphenyl)phenyl]-2-methyl-1,3-benzoxazin-4-amine;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(-c2cccc(C3(C)N=C(N)c4ccccc4O3)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H20N2O2.C2HF3O2/c1-22(24-21(23)19-11-3-4-12-20(19)26-22)17-9-5-7-15(13-17)16-8-6-10-18(14-16)25-2;3-2(4,5)1(6)7/h3-14H,1-2H3,(H2,23,24);(H,6,7)
InChIKeyYQYFQGAKNKITRN-UHFFFAOYSA-N
XLogP4.97
TPSA94.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(3-methoxyphenyl)phenyl]-2-methyl-1,3-benzoxazin-4-amine
CID 16731239
3-methyl-3-(3-phenylphenyl)-4H-isoquinolin-1-amine;2,2,2-trifluoroacetic acid
CID 16730922
4-[3-amino-1-[3-(3-methoxyphenyl)phenyl]isoindol-1-yl]phenol
CID 143599411
2-amino-3-methyl-5-phenyl-5-[3-[3-(trifluoromethoxy)phenyl]phenyl]imidazol-4-one;2,2,2-trifluoroacetic acid
CID 25063606
3-(4-methoxy-3-methylphenyl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine;2,2,2-trifluoroacetic acid
CID 24875042
(2S,7S)-14-(3-methoxyphenyl)-2-methyl-5-thia-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraen-4-amine;2,2,2-trifluoroacetic acid
CID 71618248
anisole;2,2,2-trifluoroacetic acid
CID 66633105
3-(1,3-benzodioxol-5-yl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine;2,2,2-trifluoroacetic acid
CID 24875095
2-[2-(3-methoxyphenyl)phenyl]-2-methylpropanoic acid
CID 39232932
2-amino-6-[3-(3-methoxyphenyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 11594966
2-[3-(3-methoxyphenyl)phenyl]-2-methyl-5H-1,3-thiazol-4-amine
CID 71680849
[4-[3-amino-1-(3-pyridin-3-ylphenyl)isoindol-1-yl]phenyl] 2,2,2-trifluoroacetate
CID 91206356

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methoxyphenyl)phenyl]-2-methyl-1,3-benzoxazin-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[3-(3-methoxyphenyl)phenyl]-2-methyl-1,3-benzoxazin-4-amine;2,2,2-trifluoroacetic acid (CID 16731238) is 2-[3-(3-methoxyphenyl)phenyl]-2-methyl-1,3-benzoxazin-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[3-(3-methoxyphenyl)phenyl]-2-methyl-1,3-benzoxazin-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[3-(3-methoxyphenyl)phenyl]-2-methyl-1,3-benzoxazin-4-amine;2,2,2-trifluoroacetic acid is COc1cccc(-c2cccc(C3(C)N=C(N)c4ccccc4O3)c2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[3-(3-methoxyphenyl)phenyl]-2-methyl-1,3-benzoxazin-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is YQYFQGAKNKITRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O2.C2HF3O2/c1-22(24-21(23)19-11-3-4-12-20(19)26-22)17-9-5-7-15(13-17)16-8-6-10-18(14-16)25-2;3-2(4,5)1(6)7/h3-14H,1-2H3,(H2,23,24);(H,6,7).
What are the key properties of 2-[3-(3-methoxyphenyl)phenyl]-2-methyl-1,3-benzoxazin-4-amine;2,2,2-trifluoroacetic acid?
2-[3-(3-methoxyphenyl)phenyl]-2-methyl-1,3-benzoxazin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 458.44 g/mol, XLogP of 4.97, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methoxyphenyl)phenyl]-2-methyl-1,3-benzoxazin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 16731238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).