(3Z)-3-ethenyl-N-[3-nitro-5-(trifluoromethyl)phenyl]hexa-3,5-dienamide

C15H13F3N2O3 — CID 177043790

IUPAC(3Z)-3-ethenyl-N-[3-nitro-5-(trifluoromethyl)phenyl]hexa-3,5-dienamide
SMILESC=C/C=C(\C=C)CC(=O)Nc1cc([N+](=O)[O-])cc(C(F)(F)F)c1
InChIInChI=1S/C15H13F3N2O3/c1-3-5-10(4-2)6-14(21)19-12-7-11(15(16,17)18)8-13(9-12)20(22)23/h3-5,7-9H,1-2,6H2,(H,19,21)/b10-5+
InChIKeyAKWJVLQGCOAWNC-BJMVGYQFSA-N
MW326.27 g/mol
LogP4.24
Rot. Bonds6

About (3Z)-3-ethenyl-N-[3-nitro-5-(trifluoromethyl)phenyl]hexa-3,5-dienamide

(3Z)-3-ethenyl-N-[3-nitro-5-(trifluoromethyl)phenyl]hexa-3,5-dienamide (PubChem CID 177043790) has the molecular formula C15H13F3N2O3 and a molecular weight of 326.27 g/mol. Its IUPAC name is (3Z)-3-ethenyl-N-[3-nitro-5-(trifluoromethyl)phenyl]hexa-3,5-dienamide.

Molecular Properties

Compound Name(3Z)-3-ethenyl-N-[3-nitro-5-(trifluoromethyl)phenyl]hexa-3,5-dienamide
PubChem CID177043790
Molecular FormulaC15H13F3N2O3
Molecular Weight326.27 g/mol
Exact Mass326.09
IUPAC Name(3Z)-3-ethenyl-N-[3-nitro-5-(trifluoromethyl)phenyl]hexa-3,5-dienamide
SMILESC=C/C=C(\C=C)CC(=O)Nc1cc([N+](=O)[O-])cc(C(F)(F)F)c1
InChIInChI=1S/C15H13F3N2O3/c1-3-5-10(4-2)6-14(21)19-12-7-11(15(16,17)18)8-13(9-12)20(22)23/h3-5,7-9H,1-2,6H2,(H,19,21)/b10-5+
InChIKeyAKWJVLQGCOAWNC-BJMVGYQFSA-N
XLogP4.24
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.27
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-N-[3-nitro-5-(trifluoromethyl)phenyl]acetamide
CID 90020182
N'-[3-nitro-5-(trifluoromethyl)phenyl]-N-(thiophen-2-ylmethyl)oxamide
CID 139833851
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-4-(4-nitroanilino)butanamide
CID 120605377
3,5-dinitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 9097997
N-(3-fluoro-5-nitrophenyl)propanamide
CID 107335364
2-bromo-1-[3-nitro-5-(trifluoromethyl)phenyl]ethanone
CID 131878866
4-[3-nitro-5-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 170487835
5-[2-[3,5-bis(trifluoromethyl)benzoyl]hydrazinyl]-N-(4-nitrophenyl)-5-oxopentanamide
CID 3547370
tert-butyl-[1-[3-nitro-5-(trifluoromethyl)phenyl]prop-2-enylideneamino]-oxidosulfanium
CID 174103434
4-[4-nitro-2-(trifluoromethyl)phenoxy]-N-[3-nitro-5-(trifluoromethyl)phenyl]benzamide
CID 176915777
N'-(3-nitrophenyl)-N-[4-(trifluoromethyl)phenyl]oxamide
CID 108513404
2-(2-nitrophenyl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 956534

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-ethenyl-N-[3-nitro-5-(trifluoromethyl)phenyl]hexa-3,5-dienamide?
The IUPAC name of (3Z)-3-ethenyl-N-[3-nitro-5-(trifluoromethyl)phenyl]hexa-3,5-dienamide (CID 177043790) is (3Z)-3-ethenyl-N-[3-nitro-5-(trifluoromethyl)phenyl]hexa-3,5-dienamide.
What is the SMILES notation for (3Z)-3-ethenyl-N-[3-nitro-5-(trifluoromethyl)phenyl]hexa-3,5-dienamide?
The canonical SMILES for (3Z)-3-ethenyl-N-[3-nitro-5-(trifluoromethyl)phenyl]hexa-3,5-dienamide is C=C/C=C(\C=C)CC(=O)Nc1cc([N+](=O)[O-])cc(C(F)(F)F)c1.
What is the InChIKey of (3Z)-3-ethenyl-N-[3-nitro-5-(trifluoromethyl)phenyl]hexa-3,5-dienamide?
The InChIKey is AKWJVLQGCOAWNC-BJMVGYQFSA-N. The full InChI is InChI=1S/C15H13F3N2O3/c1-3-5-10(4-2)6-14(21)19-12-7-11(15(16,17)18)8-13(9-12)20(22)23/h3-5,7-9H,1-2,6H2,(H,19,21)/b10-5+.
What are the key properties of (3Z)-3-ethenyl-N-[3-nitro-5-(trifluoromethyl)phenyl]hexa-3,5-dienamide?
(3Z)-3-ethenyl-N-[3-nitro-5-(trifluoromethyl)phenyl]hexa-3,5-dienamide has a molecular weight of 326.27 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-ethenyl-N-[3-nitro-5-(trifluoromethyl)phenyl]hexa-3,5-dienamide is sourced from PubChem (CID 177043790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).