(2Z,4Z)-2-(3-cyano-N-methylanilino)-4-(trifluoromethyl)hepta-2,4-dienoic acid

C16H15F3N2O2 — CID 144916386

IUPAC(2Z,4Z)-2-(3-cyano-N-methylanilino)-4-(trifluoromethyl)hepta-2,4-dienoic acid
SMILESCC/C=C(/C=C(/C(=O)O)N(C)c1cccc(C#N)c1)C(F)(F)F
InChIInChI=1S/C16H15F3N2O2/c1-3-5-12(16(17,18)19)9-14(15(22)23)21(2)13-7-4-6-11(8-13)10-20/h4-9H,3H2,1-2H3,(H,22,23)/b12-5-,14-9-
InChIKeyFDINMKHSBQQYBA-UQHMEREPSA-N
MW324.30 g/mol
LogP3.86
Rot. Bonds5

About (2Z,4Z)-2-(3-cyano-N-methylanilino)-4-(trifluoromethyl)hepta-2,4-dienoic acid

(2Z,4Z)-2-(3-cyano-N-methylanilino)-4-(trifluoromethyl)hepta-2,4-dienoic acid (PubChem CID 144916386) has the molecular formula C16H15F3N2O2 and a molecular weight of 324.30 g/mol. Its IUPAC name is (2Z,4Z)-2-(3-cyano-N-methylanilino)-4-(trifluoromethyl)hepta-2,4-dienoic acid.

Molecular Properties

Compound Name(2Z,4Z)-2-(3-cyano-N-methylanilino)-4-(trifluoromethyl)hepta-2,4-dienoic acid
PubChem CID144916386
Molecular FormulaC16H15F3N2O2
Molecular Weight324.30 g/mol
Exact Mass324.11
IUPAC Name(2Z,4Z)-2-(3-cyano-N-methylanilino)-4-(trifluoromethyl)hepta-2,4-dienoic acid
SMILESCC/C=C(/C=C(/C(=O)O)N(C)c1cccc(C#N)c1)C(F)(F)F
InChIInChI=1S/C16H15F3N2O2/c1-3-5-12(16(17,18)19)9-14(15(22)23)21(2)13-7-4-6-11(8-13)10-20/h4-9H,3H2,1-2H3,(H,22,23)/b12-5-,14-9-
InChIKeyFDINMKHSBQQYBA-UQHMEREPSA-N
XLogP3.86
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 53.86
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'}

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Related Compounds

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
N-(3-cyanophenyl)-2,2,2-trifluoro-N-methylacetamide
CID 55209867
2-(3-cyano-N-methylanilino)-N-[3-[(oxolan-2-ylmethylamino)-phenylmethyl]phenyl]-4-(trifluoromethyl)hepta-2,4-dienamide
CID 123248432
(2Z,4Z)-2-(3-cyanoanilino)-N-ethenyl-4-(trifluoromethyl)hepta-2,4-dienamide
CID 144916247
(5Z,7Z)-5-[3-(aminomethyl)-N-methylanilino]-7-(trifluoromethyl)deca-5,7-dien-4-one;ethane
CID 144917149
3-[[(2Z,4E)-hepta-2,4-dien-4-yl]-methylamino]benzonitrile
CID 143269003
3-[(3-cyanophenyl)-methylcarbamoyl]benzoic acid
CID 62981166
(3-cyanophenyl)-[(2,2,2-trifluoroacetyl)amino]carbamic acid
CID 87972235
2-amino-N-(3-cyanophenyl)-N-methylpropanamide
CID 62981812
2-amino-N-(3-cyanophenyl)-2-ethyl-N-methylbutanamide
CID 79813224
6-bromo-N-(3-cyanophenyl)-N-methylpyridine-2-carboxamide
CID 103874290
N-(3-cyanophenyl)-N,2-dimethylpentanamide
CID 55151892

Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-2-(3-cyano-N-methylanilino)-4-(trifluoromethyl)hepta-2,4-dienoic acid?
The IUPAC name of (2Z,4Z)-2-(3-cyano-N-methylanilino)-4-(trifluoromethyl)hepta-2,4-dienoic acid (CID 144916386) is (2Z,4Z)-2-(3-cyano-N-methylanilino)-4-(trifluoromethyl)hepta-2,4-dienoic acid.
What is the SMILES notation for (2Z,4Z)-2-(3-cyano-N-methylanilino)-4-(trifluoromethyl)hepta-2,4-dienoic acid?
The canonical SMILES for (2Z,4Z)-2-(3-cyano-N-methylanilino)-4-(trifluoromethyl)hepta-2,4-dienoic acid is CC/C=C(/C=C(/C(=O)O)N(C)c1cccc(C#N)c1)C(F)(F)F.
What is the InChIKey of (2Z,4Z)-2-(3-cyano-N-methylanilino)-4-(trifluoromethyl)hepta-2,4-dienoic acid?
The InChIKey is FDINMKHSBQQYBA-UQHMEREPSA-N. The full InChI is InChI=1S/C16H15F3N2O2/c1-3-5-12(16(17,18)19)9-14(15(22)23)21(2)13-7-4-6-11(8-13)10-20/h4-9H,3H2,1-2H3,(H,22,23)/b12-5-,14-9-.
What are the key properties of (2Z,4Z)-2-(3-cyano-N-methylanilino)-4-(trifluoromethyl)hepta-2,4-dienoic acid?
(2Z,4Z)-2-(3-cyano-N-methylanilino)-4-(trifluoromethyl)hepta-2,4-dienoic acid has a molecular weight of 324.30 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-2-(3-cyano-N-methylanilino)-4-(trifluoromethyl)hepta-2,4-dienoic acid is sourced from PubChem (CID 144916386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).