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

C14H11F3N2O2 — CID 144916501

IUPAC(2Z,4Z)-2-(3-cyanoanilino)-4-(trifluoromethyl)hexa-2,4-dienoic acid
SMILESC/C=C(/C=C(\Nc1cccc(C#N)c1)C(=O)O)C(F)(F)F
InChIInChI=1S/C14H11F3N2O2/c1-2-10(14(15,16)17)7-12(13(20)21)19-11-5-3-4-9(6-11)8-18/h2-7,19H,1H3,(H,20,21)/b10-2-,12-7-
InChIKeyORBVHXIXOCXEBF-UHJGYOPMSA-N
MW296.25 g/mol
LogP3.45
Rot. Bonds4

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

(2Z,4Z)-2-(3-cyanoanilino)-4-(trifluoromethyl)hexa-2,4-dienoic acid (PubChem CID 144916501) has the molecular formula C14H11F3N2O2 and a molecular weight of 296.25 g/mol. Its IUPAC name is (2Z,4Z)-2-(3-cyanoanilino)-4-(trifluoromethyl)hexa-2,4-dienoic acid.

Molecular Properties

Compound Name(2Z,4Z)-2-(3-cyanoanilino)-4-(trifluoromethyl)hexa-2,4-dienoic acid
PubChem CID144916501
Molecular FormulaC14H11F3N2O2
Molecular Weight296.25 g/mol
Exact Mass296.08
IUPAC Name(2Z,4Z)-2-(3-cyanoanilino)-4-(trifluoromethyl)hexa-2,4-dienoic acid
SMILESC/C=C(/C=C(\Nc1cccc(C#N)c1)C(=O)O)C(F)(F)F
InChIInChI=1S/C14H11F3N2O2/c1-2-10(14(15,16)17)7-12(13(20)21)19-11-5-3-4-9(6-11)8-18/h2-7,19H,1H3,(H,20,21)/b10-2-,12-7-
InChIKeyORBVHXIXOCXEBF-UHJGYOPMSA-N
XLogP3.45
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 53.45
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)-2-(3-cyanoanilino)-4-(trifluoromethyl)penta-2,4-dienoic acid
CID 144916604
(2Z,4Z)-2-(3-cyanoanilino)-N-ethenyl-4-(trifluoromethyl)hepta-2,4-dienamide
CID 144916247
(2Z,4Z)-2-(3-cyanoanilino)-N-[3-[1-hydroxy-2-[(Z)-prop-1-enyl]sulfanylbut-2-enyl]phenyl]-4-(trifluoromethyl)hexa-2,4-dienamide
CID 144916856
(Z)-4-(3-cyanoanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 63267169
N-(3-cyanophenyl)but-2-enamide
CID 72539251
N,N'-bis(3-cyanophenyl)-2,2-dimethylpropanediamide
CID 108970159
N-(3-cyanophenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 103309828
3-(3-cyanoanilino)-2,2-dimethyl-3-oxopropanoic acid
CID 82820785
1-(3-cyanophenyl)-3-[3-[(3-cyanophenyl)carbamoylamino]phenyl]urea
CID 11101346
(3-cyanophenyl)-[(2,2,2-trifluoroacetyl)amino]carbamic acid
CID 87972235
S-methyl N-(3-cyanophenyl)carbamothioate
CID 134122988
N-(3-cyanophenyl)-3,3-dimethylbutanamide
CID 803129

Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-2-(3-cyanoanilino)-4-(trifluoromethyl)hexa-2,4-dienoic acid?
The IUPAC name of (2Z,4Z)-2-(3-cyanoanilino)-4-(trifluoromethyl)hexa-2,4-dienoic acid (CID 144916501) is (2Z,4Z)-2-(3-cyanoanilino)-4-(trifluoromethyl)hexa-2,4-dienoic acid.
What is the SMILES notation for (2Z,4Z)-2-(3-cyanoanilino)-4-(trifluoromethyl)hexa-2,4-dienoic acid?
The canonical SMILES for (2Z,4Z)-2-(3-cyanoanilino)-4-(trifluoromethyl)hexa-2,4-dienoic acid is C/C=C(/C=C(\Nc1cccc(C#N)c1)C(=O)O)C(F)(F)F.
What is the InChIKey of (2Z,4Z)-2-(3-cyanoanilino)-4-(trifluoromethyl)hexa-2,4-dienoic acid?
The InChIKey is ORBVHXIXOCXEBF-UHJGYOPMSA-N. The full InChI is InChI=1S/C14H11F3N2O2/c1-2-10(14(15,16)17)7-12(13(20)21)19-11-5-3-4-9(6-11)8-18/h2-7,19H,1H3,(H,20,21)/b10-2-,12-7-.
What are the key properties of (2Z,4Z)-2-(3-cyanoanilino)-4-(trifluoromethyl)hexa-2,4-dienoic acid?
(2Z,4Z)-2-(3-cyanoanilino)-4-(trifluoromethyl)hexa-2,4-dienoic acid has a molecular weight of 296.25 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-2-(3-cyanoanilino)-4-(trifluoromethyl)hexa-2,4-dienoic acid is sourced from PubChem (CID 144916501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).