(2Z,4Z)-2-[3-(aminomethyl)-N-methylanilino]-4-(trifluoromethyl)hepta-2,4-dienal

C16H19F3N2O — CID 144916220

IUPAC(2Z,4Z)-2-[3-(aminomethyl)-N-methylanilino]-4-(trifluoromethyl)hepta-2,4-dienal
SMILESCC/C=C(/C=C(/C=O)N(C)c1cccc(CN)c1)C(F)(F)F
InChIInChI=1S/C16H19F3N2O/c1-3-5-13(16(17,18)19)9-15(11-22)21(2)14-7-4-6-12(8-14)10-20/h4-9,11H,3,10,20H2,1-2H3/b13-5-,15-9-
InChIKeyBOCQIUBCRLNOFD-GVKLBPNGSA-N
MW312.34 g/mol
LogP3.56
Rot. Bonds6

About (2Z,4Z)-2-[3-(aminomethyl)-N-methylanilino]-4-(trifluoromethyl)hepta-2,4-dienal

(2Z,4Z)-2-[3-(aminomethyl)-N-methylanilino]-4-(trifluoromethyl)hepta-2,4-dienal (PubChem CID 144916220) has the molecular formula C16H19F3N2O and a molecular weight of 312.34 g/mol. Its IUPAC name is (2Z,4Z)-2-[3-(aminomethyl)-N-methylanilino]-4-(trifluoromethyl)hepta-2,4-dienal.

Molecular Properties

Compound Name(2Z,4Z)-2-[3-(aminomethyl)-N-methylanilino]-4-(trifluoromethyl)hepta-2,4-dienal
PubChem CID144916220
Molecular FormulaC16H19F3N2O
Molecular Weight312.34 g/mol
Exact Mass312.14
IUPAC Name(2Z,4Z)-2-[3-(aminomethyl)-N-methylanilino]-4-(trifluoromethyl)hepta-2,4-dienal
SMILESCC/C=C(/C=C(/C=O)N(C)c1cccc(CN)c1)C(F)(F)F
InChIInChI=1S/C16H19F3N2O/c1-3-5-13(16(17,18)19)9-15(11-22)21(2)14-7-4-6-12(8-14)10-20/h4-9,11H,3,10,20H2,1-2H3/b13-5-,15-9-
InChIKeyBOCQIUBCRLNOFD-GVKLBPNGSA-N
XLogP3.56
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2Z,4Z)-2-[3-(aminomethyl)-N-methylanilino]-4-(trifluoromethyl)hepta-2,4-dienal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(aminomethyl)-N-methyl-N-[(2Z,4Z)-4-(trifluoromethyl)hepta-2,4-dien-2-yl]aniline
CID 144917001
(5Z,7Z)-5-[3-(aminomethyl)-N-methylanilino]-7-(trifluoromethyl)deca-5,7-dien-4-one;ethane
CID 144917149
N-[3-(aminomethyl)phenyl]-N-methylacetamide
CID 2760942
(2Z,4Z)-2-(3-cyano-N-methylanilino)-4-(trifluoromethyl)hepta-2,4-dienoic acid
CID 144916386
[3-(aminomethyl)phenyl]-methylcarbamothioic S-acid
CID 174643734
N-[3-(aminomethyl)phenyl]-N-methyl-2-propan-2-yloxyacetamide
CID 112601744
N-[3-(aminomethyl)phenyl]-N-methyldecanamide
CID 65447779
N-[3-(aminomethyl)phenyl]-N-methylcyclopropanecarboxamide
CID 62970436
N-[3-(aminomethyl)phenyl]-4-fluoro-N,3-dimethylbenzamide
CID 63209459
N-[3-(aminomethyl)phenyl]-N,2,3-trimethylbenzamide
CID 62970953
1-(aminomethyl)-3-[methyl(sulfamoyl)amino]benzene
CID 114958620
[3-(aminomethyl)phenyl]-(trifluoromethyl)carbamic acid
CID 67958017

Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-2-[3-(aminomethyl)-N-methylanilino]-4-(trifluoromethyl)hepta-2,4-dienal?
The IUPAC name of (2Z,4Z)-2-[3-(aminomethyl)-N-methylanilino]-4-(trifluoromethyl)hepta-2,4-dienal (CID 144916220) is (2Z,4Z)-2-[3-(aminomethyl)-N-methylanilino]-4-(trifluoromethyl)hepta-2,4-dienal.
What is the SMILES notation for (2Z,4Z)-2-[3-(aminomethyl)-N-methylanilino]-4-(trifluoromethyl)hepta-2,4-dienal?
The canonical SMILES for (2Z,4Z)-2-[3-(aminomethyl)-N-methylanilino]-4-(trifluoromethyl)hepta-2,4-dienal is CC/C=C(/C=C(/C=O)N(C)c1cccc(CN)c1)C(F)(F)F.
What is the InChIKey of (2Z,4Z)-2-[3-(aminomethyl)-N-methylanilino]-4-(trifluoromethyl)hepta-2,4-dienal?
The InChIKey is BOCQIUBCRLNOFD-GVKLBPNGSA-N. The full InChI is InChI=1S/C16H19F3N2O/c1-3-5-13(16(17,18)19)9-15(11-22)21(2)14-7-4-6-12(8-14)10-20/h4-9,11H,3,10,20H2,1-2H3/b13-5-,15-9-.
What are the key properties of (2Z,4Z)-2-[3-(aminomethyl)-N-methylanilino]-4-(trifluoromethyl)hepta-2,4-dienal?
(2Z,4Z)-2-[3-(aminomethyl)-N-methylanilino]-4-(trifluoromethyl)hepta-2,4-dienal has a molecular weight of 312.34 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-2-[3-(aminomethyl)-N-methylanilino]-4-(trifluoromethyl)hepta-2,4-dienal is sourced from PubChem (CID 144916220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).