(5Z,7Z)-5-[3-(aminomethyl)-N-methylanilino]-7-(trifluoromethyl)deca-5,7-dien-4-one;ethane

C21H31F3N2O — CID 144917149

IUPAC(5Z,7Z)-5-[3-(aminomethyl)-N-methylanilino]-7-(trifluoromethyl)deca-5,7-dien-4-one;ethane
SMILESCC.CC/C=C(/C=C(/C(=O)CCC)N(C)c1cccc(CN)c1)C(F)(F)F
InChIInChI=1S/C19H25F3N2O.C2H6/c1-4-7-15(19(20,21)22)12-17(18(25)8-5-2)24(3)16-10-6-9-14(11-16)13-23;1-2/h6-7,9-12H,4-5,8,13,23H2,1-3H3;1-2H3/b15-7-,17-12-;
InChIKeyVCHFUEMSNITBFW-NOPSSEKRSA-N
MW384.49 g/mol
LogP5.76
Rot. Bonds8

About (5Z,7Z)-5-[3-(aminomethyl)-N-methylanilino]-7-(trifluoromethyl)deca-5,7-dien-4-one;ethane

(5Z,7Z)-5-[3-(aminomethyl)-N-methylanilino]-7-(trifluoromethyl)deca-5,7-dien-4-one;ethane (PubChem CID 144917149) has the molecular formula C21H31F3N2O and a molecular weight of 384.49 g/mol. Its IUPAC name is (5Z,7Z)-5-[3-(aminomethyl)-N-methylanilino]-7-(trifluoromethyl)deca-5,7-dien-4-one;ethane.

Molecular Properties

Compound Name(5Z,7Z)-5-[3-(aminomethyl)-N-methylanilino]-7-(trifluoromethyl)deca-5,7-dien-4-one;ethane
PubChem CID144917149
Molecular FormulaC21H31F3N2O
Molecular Weight384.49 g/mol
Exact Mass384.24
IUPAC Name(5Z,7Z)-5-[3-(aminomethyl)-N-methylanilino]-7-(trifluoromethyl)deca-5,7-dien-4-one;ethane
SMILESCC.CC/C=C(/C=C(/C(=O)CCC)N(C)c1cccc(CN)c1)C(F)(F)F
InChIInChI=1S/C19H25F3N2O.C2H6/c1-4-7-15(19(20,21)22)12-17(18(25)8-5-2)24(3)16-10-6-9-14(11-16)13-23;1-2/h6-7,9-12H,4-5,8,13,23H2,1-3H3;1-2H3/b15-7-,17-12-;
InChIKeyVCHFUEMSNITBFW-NOPSSEKRSA-N
XLogP5.76
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.49
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5Z,7Z)-5-[3-(aminomethyl)-N-methylanilino]-7-(trifluoromethyl)deca-5,7-dien-4-one;ethane with MolForge

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Related Compounds

3-(aminomethyl)-N-methyl-N-[(2Z,4Z)-4-(trifluoromethyl)hepta-2,4-dien-2-yl]aniline
CID 144917001
(2Z,4Z)-2-[3-(aminomethyl)-N-methylanilino]-4-(trifluoromethyl)hepta-2,4-dienal
CID 144916220
N,N-dimethyl-1-(3-methylphenyl)-1-phenylmethanamine;3-[methyl-[(5Z,7Z)-4-oxo-7-(trifluoromethyl)deca-5,7-dien-5-yl]amino]benzonitrile
CID 144916701
(2Z,4Z)-2-(3-cyano-N-methylanilino)-4-(trifluoromethyl)hepta-2,4-dienoic acid
CID 144916386
N-[3-(aminomethyl)phenyl]-N-methyldecanamide
CID 65447779
N-[3-(aminomethyl)phenyl]-N-methylacetamide
CID 2760942
[3-(aminomethyl)phenyl]-methylcarbamothioic S-acid
CID 174643734
ethane;N-(3-ethylphenyl)-N-methylbutanamide
CID 143587868
3-(aminomethyl)-N-butyl-N-propylaniline
CID 143588323
(5Z,7Z)-5-[3-(aminomethyl)anilino]-7-(trifluoromethyl)deca-5,7-dien-4-one;3-cyclopropyl-1-(4-fluoro-3-methylphenyl)-1-pyridin-3-ylpropan-1-amine
CID 144916387
N-[3-(aminomethyl)phenyl]-N-methylcyclopropanecarboxamide
CID 62970436
N-[3-(aminomethyl)phenyl]-N,2,3-trimethylbenzamide
CID 62970953

Frequently Asked Questions

What is the IUPAC name of (5Z,7Z)-5-[3-(aminomethyl)-N-methylanilino]-7-(trifluoromethyl)deca-5,7-dien-4-one;ethane?
The IUPAC name of (5Z,7Z)-5-[3-(aminomethyl)-N-methylanilino]-7-(trifluoromethyl)deca-5,7-dien-4-one;ethane (CID 144917149) is (5Z,7Z)-5-[3-(aminomethyl)-N-methylanilino]-7-(trifluoromethyl)deca-5,7-dien-4-one;ethane.
What is the SMILES notation for (5Z,7Z)-5-[3-(aminomethyl)-N-methylanilino]-7-(trifluoromethyl)deca-5,7-dien-4-one;ethane?
The canonical SMILES for (5Z,7Z)-5-[3-(aminomethyl)-N-methylanilino]-7-(trifluoromethyl)deca-5,7-dien-4-one;ethane is CC.CC/C=C(/C=C(/C(=O)CCC)N(C)c1cccc(CN)c1)C(F)(F)F.
What is the InChIKey of (5Z,7Z)-5-[3-(aminomethyl)-N-methylanilino]-7-(trifluoromethyl)deca-5,7-dien-4-one;ethane?
The InChIKey is VCHFUEMSNITBFW-NOPSSEKRSA-N. The full InChI is InChI=1S/C19H25F3N2O.C2H6/c1-4-7-15(19(20,21)22)12-17(18(25)8-5-2)24(3)16-10-6-9-14(11-16)13-23;1-2/h6-7,9-12H,4-5,8,13,23H2,1-3H3;1-2H3/b15-7-,17-12-;.
What are the key properties of (5Z,7Z)-5-[3-(aminomethyl)-N-methylanilino]-7-(trifluoromethyl)deca-5,7-dien-4-one;ethane?
(5Z,7Z)-5-[3-(aminomethyl)-N-methylanilino]-7-(trifluoromethyl)deca-5,7-dien-4-one;ethane has a molecular weight of 384.49 g/mol, XLogP of 5.76, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,7Z)-5-[3-(aminomethyl)-N-methylanilino]-7-(trifluoromethyl)deca-5,7-dien-4-one;ethane is sourced from PubChem (CID 144917149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).