(2Z)-2-(3-cyanoanilino)-4-(trifluoromethyl)penta-2,4-dienoic acid

C13H9F3N2O2 — CID 144916604

IUPAC(2Z)-2-(3-cyanoanilino)-4-(trifluoromethyl)penta-2,4-dienoic acid
SMILESC=C(/C=C(\Nc1cccc(C#N)c1)C(=O)O)C(F)(F)F
InChIInChI=1S/C13H9F3N2O2/c1-8(13(14,15)16)5-11(12(19)20)18-10-4-2-3-9(6-10)7-17/h2-6,18H,1H2,(H,19,20)/b11-5-
InChIKeyZHBNKHCTLFGMNJ-WZUFQYTHSA-N
MW282.22 g/mol
LogP3.06
Rot. Bonds4

About (2Z)-2-(3-cyanoanilino)-4-(trifluoromethyl)penta-2,4-dienoic acid

(2Z)-2-(3-cyanoanilino)-4-(trifluoromethyl)penta-2,4-dienoic acid (PubChem CID 144916604) has the molecular formula C13H9F3N2O2 and a molecular weight of 282.22 g/mol. Its IUPAC name is (2Z)-2-(3-cyanoanilino)-4-(trifluoromethyl)penta-2,4-dienoic acid.

Molecular Properties

Compound Name(2Z)-2-(3-cyanoanilino)-4-(trifluoromethyl)penta-2,4-dienoic acid
PubChem CID144916604
Molecular FormulaC13H9F3N2O2
Molecular Weight282.22 g/mol
Exact Mass282.06
IUPAC Name(2Z)-2-(3-cyanoanilino)-4-(trifluoromethyl)penta-2,4-dienoic acid
SMILESC=C(/C=C(\Nc1cccc(C#N)c1)C(=O)O)C(F)(F)F
InChIInChI=1S/C13H9F3N2O2/c1-8(13(14,15)16)5-11(12(19)20)18-10-4-2-3-9(6-10)7-17/h2-6,18H,1H2,(H,19,20)/b11-5-
InChIKeyZHBNKHCTLFGMNJ-WZUFQYTHSA-N
XLogP3.06
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.22
LogP ≤ 53.06
H-Bond Donors ≤ 52
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

(2Z,4Z)-2-(3-cyanoanilino)-4-(trifluoromethyl)hexa-2,4-dienoic acid
CID 144916501
(2Z,4Z)-2-(3-cyanoanilino)-N-ethenyl-4-(trifluoromethyl)hepta-2,4-dienamide
CID 144916247
N-(3-cyanophenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 103309828
(Z)-4-(3-cyanoanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 63267169
1-(3-cyanophenyl)-3-[3-[(3-cyanophenyl)carbamoylamino]phenyl]urea
CID 11101346
3-[[(3Z)-2-[3-[(cyclopropylmethylamino)-(2-methylphenyl)methyl]anilino]-5-(trifluoromethyl)hexa-1,3,5-trien-3-yl]amino]benzonitrile
CID 144916690
N,N'-bis(3-cyanophenyl)-2,2-dimethylpropanediamide
CID 108970159
3-[[(3Z)-2-[3-[(cyclopropylmethylamino)-(2-methylphenyl)methyl]anilino]-5-(trifluoromethyl)hexa-1,3,5-trien-3-yl]amino]benzonitrile;ethane
CID 144916689
3-(3-cyanoanilino)-2,2-dimethyl-3-oxopropanoic acid
CID 82820785
(2Z)-N-[5-(1-chloro-3-cyclopropylpropyl)-2-fluorophenyl]-2-(3-cyanoanilino)-4-(trifluoromethyl)penta-2,4-dienamide;ethane;2-methyliminoethanol
CID 144917047
N-(3-cyanophenyl)but-2-enamide
CID 72539251
3-[(1E)-3-(trifluoromethyl)buta-1,3-dienyl]benzonitrile
CID 89319358

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(3-cyanoanilino)-4-(trifluoromethyl)penta-2,4-dienoic acid?
The IUPAC name of (2Z)-2-(3-cyanoanilino)-4-(trifluoromethyl)penta-2,4-dienoic acid (CID 144916604) is (2Z)-2-(3-cyanoanilino)-4-(trifluoromethyl)penta-2,4-dienoic acid.
What is the SMILES notation for (2Z)-2-(3-cyanoanilino)-4-(trifluoromethyl)penta-2,4-dienoic acid?
The canonical SMILES for (2Z)-2-(3-cyanoanilino)-4-(trifluoromethyl)penta-2,4-dienoic acid is C=C(/C=C(\Nc1cccc(C#N)c1)C(=O)O)C(F)(F)F.
What is the InChIKey of (2Z)-2-(3-cyanoanilino)-4-(trifluoromethyl)penta-2,4-dienoic acid?
The InChIKey is ZHBNKHCTLFGMNJ-WZUFQYTHSA-N. The full InChI is InChI=1S/C13H9F3N2O2/c1-8(13(14,15)16)5-11(12(19)20)18-10-4-2-3-9(6-10)7-17/h2-6,18H,1H2,(H,19,20)/b11-5-.
What are the key properties of (2Z)-2-(3-cyanoanilino)-4-(trifluoromethyl)penta-2,4-dienoic acid?
(2Z)-2-(3-cyanoanilino)-4-(trifluoromethyl)penta-2,4-dienoic acid has a molecular weight of 282.22 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(3-cyanoanilino)-4-(trifluoromethyl)penta-2,4-dienoic acid is sourced from PubChem (CID 144916604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).