(3E,5E)-1,1,1-trifluoro-N-(4-methylphenyl)-6-(4-nitrophenyl)hexa-3,5-dien-2-imine

C19H15F3N2O2 — CID 10808452

IUPAC(3E,5E)-1,1,1-trifluoro-N-(4-methylphenyl)-6-(4-nitrophenyl)hexa-3,5-dien-2-imine
SMILESCc1ccc(/N=C(/C=C/C=C/c2ccc([N+](=O)[O-])cc2)C(F)(F)F)cc1
InChIInChI=1S/C19H15F3N2O2/c1-14-6-10-16(11-7-14)23-18(19(20,21)22)5-3-2-4-15-8-12-17(13-9-15)24(25)26/h2-13H,1H3/b4-2+,5-3+,23-18-
InChIKeyCXVSAMLWOBTBML-AWPRGOQYSA-N
MW360.34 g/mol
LogP5.81
Rot. Bonds5

About (3E,5E)-1,1,1-trifluoro-N-(4-methylphenyl)-6-(4-nitrophenyl)hexa-3,5-dien-2-imine

(3E,5E)-1,1,1-trifluoro-N-(4-methylphenyl)-6-(4-nitrophenyl)hexa-3,5-dien-2-imine (PubChem CID 10808452) has the molecular formula C19H15F3N2O2 and a molecular weight of 360.34 g/mol. Its IUPAC name is (3E,5E)-1,1,1-trifluoro-N-(4-methylphenyl)-6-(4-nitrophenyl)hexa-3,5-dien-2-imine.

Molecular Properties

Compound Name(3E,5E)-1,1,1-trifluoro-N-(4-methylphenyl)-6-(4-nitrophenyl)hexa-3,5-dien-2-imine
PubChem CID10808452
Molecular FormulaC19H15F3N2O2
Molecular Weight360.34 g/mol
Exact Mass360.11
IUPAC Name(3E,5E)-1,1,1-trifluoro-N-(4-methylphenyl)-6-(4-nitrophenyl)hexa-3,5-dien-2-imine
SMILESCc1ccc(/N=C(/C=C/C=C/c2ccc([N+](=O)[O-])cc2)C(F)(F)F)cc1
InChIInChI=1S/C19H15F3N2O2/c1-14-6-10-16(11-7-14)23-18(19(20,21)22)5-3-2-4-15-8-12-17(13-9-15)24(25)26/h2-13H,1H3/b4-2+,5-3+,23-18-
InChIKeyCXVSAMLWOBTBML-AWPRGOQYSA-N
XLogP5.81
TPSA55.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.34
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-1,1,1-trifluoro-N-(4-methylphenyl)-6-(4-nitrophenyl)hexa-3,5-dien-2-imine?
The IUPAC name of (3E,5E)-1,1,1-trifluoro-N-(4-methylphenyl)-6-(4-nitrophenyl)hexa-3,5-dien-2-imine (CID 10808452) is (3E,5E)-1,1,1-trifluoro-N-(4-methylphenyl)-6-(4-nitrophenyl)hexa-3,5-dien-2-imine.
What is the SMILES notation for (3E,5E)-1,1,1-trifluoro-N-(4-methylphenyl)-6-(4-nitrophenyl)hexa-3,5-dien-2-imine?
The canonical SMILES for (3E,5E)-1,1,1-trifluoro-N-(4-methylphenyl)-6-(4-nitrophenyl)hexa-3,5-dien-2-imine is Cc1ccc(/N=C(/C=C/C=C/c2ccc([N+](=O)[O-])cc2)C(F)(F)F)cc1.
What is the InChIKey of (3E,5E)-1,1,1-trifluoro-N-(4-methylphenyl)-6-(4-nitrophenyl)hexa-3,5-dien-2-imine?
The InChIKey is CXVSAMLWOBTBML-AWPRGOQYSA-N. The full InChI is InChI=1S/C19H15F3N2O2/c1-14-6-10-16(11-7-14)23-18(19(20,21)22)5-3-2-4-15-8-12-17(13-9-15)24(25)26/h2-13H,1H3/b4-2+,5-3+,23-18-.
What are the key properties of (3E,5E)-1,1,1-trifluoro-N-(4-methylphenyl)-6-(4-nitrophenyl)hexa-3,5-dien-2-imine?
(3E,5E)-1,1,1-trifluoro-N-(4-methylphenyl)-6-(4-nitrophenyl)hexa-3,5-dien-2-imine has a molecular weight of 360.34 g/mol, XLogP of 5.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-1,1,1-trifluoro-N-(4-methylphenyl)-6-(4-nitrophenyl)hexa-3,5-dien-2-imine is sourced from PubChem (CID 10808452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).