4-methyl-3-[[(E)-3-methylpent-2-enylidene]amino]-5-[4-(trifluoromethoxy)phenyl]aniline

C20H21F3N2O — CID 168905543

IUPAC4-methyl-3-[[(E)-3-methylpent-2-enylidene]amino]-5-[4-(trifluoromethoxy)phenyl]aniline
SMILESCC/C(C)=C/C=N/c1cc(N)cc(-c2ccc(OC(F)(F)F)cc2)c1C
InChIInChI=1S/C20H21F3N2O/c1-4-13(2)9-10-25-19-12-16(24)11-18(14(19)3)15-5-7-17(8-6-15)26-20(21,22)23/h5-12H,4,24H2,1-3H3/b13-9+,25-10+
InChIKeyKOGQLGDHSJHCLN-KOBCKCSOSA-N
MW362.40 g/mol
LogP6.20
Rot. Bonds5

About 4-methyl-3-[[(E)-3-methylpent-2-enylidene]amino]-5-[4-(trifluoromethoxy)phenyl]aniline

4-methyl-3-[[(E)-3-methylpent-2-enylidene]amino]-5-[4-(trifluoromethoxy)phenyl]aniline (PubChem CID 168905543) has the molecular formula C20H21F3N2O and a molecular weight of 362.40 g/mol. Its IUPAC name is 4-methyl-3-[[(E)-3-methylpent-2-enylidene]amino]-5-[4-(trifluoromethoxy)phenyl]aniline.

Molecular Properties

Compound Name4-methyl-3-[[(E)-3-methylpent-2-enylidene]amino]-5-[4-(trifluoromethoxy)phenyl]aniline
PubChem CID168905543
Molecular FormulaC20H21F3N2O
Molecular Weight362.40 g/mol
Exact Mass362.16
IUPAC Name4-methyl-3-[[(E)-3-methylpent-2-enylidene]amino]-5-[4-(trifluoromethoxy)phenyl]aniline
SMILESCC/C(C)=C/C=N/c1cc(N)cc(-c2ccc(OC(F)(F)F)cc2)c1C
InChIInChI=1S/C20H21F3N2O/c1-4-13(2)9-10-25-19-12-16(24)11-18(14(19)3)15-5-7-17(8-6-15)26-20(21,22)23/h5-12H,4,24H2,1-3H3/b13-9+,25-10+
InChIKeyKOGQLGDHSJHCLN-KOBCKCSOSA-N
XLogP6.20
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.40
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-Methoxybenzylidene)-3,4-xylidine
CID 617432
3-(4-Methoxyphenyl)-5-methyl-3-(trifluoromethyl)-3,4-dihydroquinoline
CID 172643290
3-(4-Methoxyphenyl)-6-methyl-3-(trifluoromethyl)-3,4-dihydroquinoline
CID 172643292
3-(4-Methoxyphenyl)-7-methyl-3-(trifluoromethyl)-3,4-dihydroquinoline
CID 172643295
3-[6-(Trifluoromethoxy)-3,4-dihydroisoquinolin-1-yl]aniline
CID 22640533
4-[6-(Trifluoromethoxy)-3,4-dihydroisoquinolin-1-yl]aniline
CID 22640563
2-Methyl-4'-(trifluoromethoxy)-[1,1'-biphenyl]-4-amine
CID 54912465
4-Methyl-3-[4-(trifluoromethoxy)phenyl]aniline
CID 55202126
4'-Methoxy-2-(trifluoromethyl)-[1,1'-biphenyl]-4-amine
CID 58876883
4-(4-Methoxyphenyl)-3-(trifluoromethyl)benzene-1,2-diamine
CID 66972715
3-Methyl-4-[4-(trifluoromethoxy)phenyl]benzene-1,2-diamine
CID 68656136
4-(4-methoxyphenyl)-7-(trifluoromethyl)-3H-quinoline-3,4-diamine
CID 68720415

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[[(E)-3-methylpent-2-enylidene]amino]-5-[4-(trifluoromethoxy)phenyl]aniline?
The IUPAC name of 4-methyl-3-[[(E)-3-methylpent-2-enylidene]amino]-5-[4-(trifluoromethoxy)phenyl]aniline (CID 168905543) is 4-methyl-3-[[(E)-3-methylpent-2-enylidene]amino]-5-[4-(trifluoromethoxy)phenyl]aniline.
What is the SMILES notation for 4-methyl-3-[[(E)-3-methylpent-2-enylidene]amino]-5-[4-(trifluoromethoxy)phenyl]aniline?
The canonical SMILES for 4-methyl-3-[[(E)-3-methylpent-2-enylidene]amino]-5-[4-(trifluoromethoxy)phenyl]aniline is CC/C(C)=C/C=N/c1cc(N)cc(-c2ccc(OC(F)(F)F)cc2)c1C.
What is the InChIKey of 4-methyl-3-[[(E)-3-methylpent-2-enylidene]amino]-5-[4-(trifluoromethoxy)phenyl]aniline?
The InChIKey is KOGQLGDHSJHCLN-KOBCKCSOSA-N. The full InChI is InChI=1S/C20H21F3N2O/c1-4-13(2)9-10-25-19-12-16(24)11-18(14(19)3)15-5-7-17(8-6-15)26-20(21,22)23/h5-12H,4,24H2,1-3H3/b13-9+,25-10+.
What are the key properties of 4-methyl-3-[[(E)-3-methylpent-2-enylidene]amino]-5-[4-(trifluoromethoxy)phenyl]aniline?
4-methyl-3-[[(E)-3-methylpent-2-enylidene]amino]-5-[4-(trifluoromethoxy)phenyl]aniline has a molecular weight of 362.40 g/mol, XLogP of 6.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[[(E)-3-methylpent-2-enylidene]amino]-5-[4-(trifluoromethoxy)phenyl]aniline is sourced from PubChem (CID 168905543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).