(3E,5Z)-6-amino-4-[2-(trifluoromethyl)anilino]hexa-3,5-dienenitrile

C13H12F3N3 — CID 143963175

IUPAC(3E,5Z)-6-amino-4-[2-(trifluoromethyl)anilino]hexa-3,5-dienenitrile
SMILESN#CC/C=C(\C=C/N)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C13H12F3N3/c14-13(15,16)11-5-1-2-6-12(11)19-10(7-9-18)4-3-8-17/h1-2,4-7,9,19H,3,18H2/b9-7-,10-4+
InChIKeyLBNWQLWPBMUYHV-CLOKBACDSA-N
MW267.25 g/mol
LogP3.39
Rot. Bonds4

About (3E,5Z)-6-amino-4-[2-(trifluoromethyl)anilino]hexa-3,5-dienenitrile

(3E,5Z)-6-amino-4-[2-(trifluoromethyl)anilino]hexa-3,5-dienenitrile (PubChem CID 143963175) has the molecular formula C13H12F3N3 and a molecular weight of 267.25 g/mol. Its IUPAC name is (3E,5Z)-6-amino-4-[2-(trifluoromethyl)anilino]hexa-3,5-dienenitrile.

Molecular Properties

Compound Name(3E,5Z)-6-amino-4-[2-(trifluoromethyl)anilino]hexa-3,5-dienenitrile
PubChem CID143963175
Molecular FormulaC13H12F3N3
Molecular Weight267.25 g/mol
Exact Mass267.10
IUPAC Name(3E,5Z)-6-amino-4-[2-(trifluoromethyl)anilino]hexa-3,5-dienenitrile
SMILESN#CC/C=C(\C=C/N)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C13H12F3N3/c14-13(15,16)11-5-1-2-6-12(11)19-10(7-9-18)4-3-8-17/h1-2,4-7,9,19H,3,18H2/b9-7-,10-4+
InChIKeyLBNWQLWPBMUYHV-CLOKBACDSA-N
XLogP3.39
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.25
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-6-amino-4-[2-(trifluoromethyl)anilino]hexa-3,5-dienenitrile?
The IUPAC name of (3E,5Z)-6-amino-4-[2-(trifluoromethyl)anilino]hexa-3,5-dienenitrile (CID 143963175) is (3E,5Z)-6-amino-4-[2-(trifluoromethyl)anilino]hexa-3,5-dienenitrile.
What is the SMILES notation for (3E,5Z)-6-amino-4-[2-(trifluoromethyl)anilino]hexa-3,5-dienenitrile?
The canonical SMILES for (3E,5Z)-6-amino-4-[2-(trifluoromethyl)anilino]hexa-3,5-dienenitrile is N#CC/C=C(\C=C/N)Nc1ccccc1C(F)(F)F.
What is the InChIKey of (3E,5Z)-6-amino-4-[2-(trifluoromethyl)anilino]hexa-3,5-dienenitrile?
The InChIKey is LBNWQLWPBMUYHV-CLOKBACDSA-N. The full InChI is InChI=1S/C13H12F3N3/c14-13(15,16)11-5-1-2-6-12(11)19-10(7-9-18)4-3-8-17/h1-2,4-7,9,19H,3,18H2/b9-7-,10-4+.
What are the key properties of (3E,5Z)-6-amino-4-[2-(trifluoromethyl)anilino]hexa-3,5-dienenitrile?
(3E,5Z)-6-amino-4-[2-(trifluoromethyl)anilino]hexa-3,5-dienenitrile has a molecular weight of 267.25 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-6-amino-4-[2-(trifluoromethyl)anilino]hexa-3,5-dienenitrile is sourced from PubChem (CID 143963175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).