(2E,4E)-6-[6-(methylamino)hexylimino]-4-[3-(trifluoromethyl)phenyl]hepta-2,4-dien-2-amine

C21H30F3N3 — CID 142047558

IUPAC(2E,4E)-6-[6-(methylamino)hexylimino]-4-[3-(trifluoromethyl)phenyl]hepta-2,4-dien-2-amine
SMILESCNCCCCCC/N=C(C)/C=C(\C=C(/C)N)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H30F3N3/c1-16(25)13-19(18-9-8-10-20(15-18)21(22,23)24)14-17(2)27-12-7-5-4-6-11-26-3/h8-10,13-15,26H,4-7,11-12,25H2,1-3H3/b16-13+,19-14+,27-17+
InChIKeyNGDIWXPXISKNQE-AXYOQBBISA-N
MW381.49 g/mol
LogP5.19
Rot. Bonds10

About (2E,4E)-6-[6-(methylamino)hexylimino]-4-[3-(trifluoromethyl)phenyl]hepta-2,4-dien-2-amine

(2E,4E)-6-[6-(methylamino)hexylimino]-4-[3-(trifluoromethyl)phenyl]hepta-2,4-dien-2-amine (PubChem CID 142047558) has the molecular formula C21H30F3N3 and a molecular weight of 381.49 g/mol. Its IUPAC name is (2E,4E)-6-[6-(methylamino)hexylimino]-4-[3-(trifluoromethyl)phenyl]hepta-2,4-dien-2-amine.

Molecular Properties

Compound Name(2E,4E)-6-[6-(methylamino)hexylimino]-4-[3-(trifluoromethyl)phenyl]hepta-2,4-dien-2-amine
PubChem CID142047558
Molecular FormulaC21H30F3N3
Molecular Weight381.49 g/mol
Exact Mass381.24
IUPAC Name(2E,4E)-6-[6-(methylamino)hexylimino]-4-[3-(trifluoromethyl)phenyl]hepta-2,4-dien-2-amine
SMILESCNCCCCCC/N=C(C)/C=C(\C=C(/C)N)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H30F3N3/c1-16(25)13-19(18-9-8-10-20(15-18)21(22,23)24)14-17(2)27-12-7-5-4-6-11-26-3/h8-10,13-15,26H,4-7,11-12,25H2,1-3H3/b16-13+,19-14+,27-17+
InChIKeyNGDIWXPXISKNQE-AXYOQBBISA-N
XLogP5.19
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.49
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-Methyl-2-(3-trifluoromethyl-phenyl)-ethyl]-vinylamine
CID 129850224
4,12,19,27-Tetrazatetracyclo[28.3.1.05,11.020,26]tetratriaconta-1(34),5,7,9,11,19,21,23,25,30,32-undecaene
CID 358332
2-Methyl-3-[3-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene
CID 3590373
N-ethyl-3-[3-(trifluoromethyl)phenyl]propan-1-amine
CID 12516823
Methyl-[3-(3-trifluoromethyl-phenyl)-propyl]-amine
CID 21287321
N-methylmethanamine;N-methyl-2-[3-methyl-5-(trifluoromethyl)phenyl]ethanamine
CID 54313571
N-methyl-4-[3-(trifluoromethyl)phenyl]butan-2-amine
CID 54775898
4-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1H-imidazole
CID 57077686
2-Chloro-6-propyl-4-[3-(trifluoromethyl)phenyl]-1,2-dihydropyrimidine
CID 57839113
dodecan-1-amine;N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;hydrochloride
CID 67689453
2-Hexylimino-3-[3-(trifluoromethyl)phenyl]propan-1-amine;dihydrochloride
CID 87888456
(E)-N,2-dimethyl-3-[1-[3-(trifluoromethyl)phenyl]but-3-enylideneamino]prop-2-en-1-amine
CID 88986873

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-6-[6-(methylamino)hexylimino]-4-[3-(trifluoromethyl)phenyl]hepta-2,4-dien-2-amine?
The IUPAC name of (2E,4E)-6-[6-(methylamino)hexylimino]-4-[3-(trifluoromethyl)phenyl]hepta-2,4-dien-2-amine (CID 142047558) is (2E,4E)-6-[6-(methylamino)hexylimino]-4-[3-(trifluoromethyl)phenyl]hepta-2,4-dien-2-amine.
What is the SMILES notation for (2E,4E)-6-[6-(methylamino)hexylimino]-4-[3-(trifluoromethyl)phenyl]hepta-2,4-dien-2-amine?
The canonical SMILES for (2E,4E)-6-[6-(methylamino)hexylimino]-4-[3-(trifluoromethyl)phenyl]hepta-2,4-dien-2-amine is CNCCCCCC/N=C(C)/C=C(\C=C(/C)N)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (2E,4E)-6-[6-(methylamino)hexylimino]-4-[3-(trifluoromethyl)phenyl]hepta-2,4-dien-2-amine?
The InChIKey is NGDIWXPXISKNQE-AXYOQBBISA-N. The full InChI is InChI=1S/C21H30F3N3/c1-16(25)13-19(18-9-8-10-20(15-18)21(22,23)24)14-17(2)27-12-7-5-4-6-11-26-3/h8-10,13-15,26H,4-7,11-12,25H2,1-3H3/b16-13+,19-14+,27-17+.
What are the key properties of (2E,4E)-6-[6-(methylamino)hexylimino]-4-[3-(trifluoromethyl)phenyl]hepta-2,4-dien-2-amine?
(2E,4E)-6-[6-(methylamino)hexylimino]-4-[3-(trifluoromethyl)phenyl]hepta-2,4-dien-2-amine has a molecular weight of 381.49 g/mol, XLogP of 5.19, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-6-[6-(methylamino)hexylimino]-4-[3-(trifluoromethyl)phenyl]hepta-2,4-dien-2-amine is sourced from PubChem (CID 142047558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).