(2E,4E)-2-(butylideneamino)-3-(trifluoromethyl)hexa-2,4-dienenitrile

C11H13F3N2 — CID 155132210

IUPAC(2E,4E)-2-(butylideneamino)-3-(trifluoromethyl)hexa-2,4-dienenitrile
SMILESC/C=C/C(=C(C#N)\N=C\CCC)C(F)(F)F
InChIInChI=1S/C11H13F3N2/c1-3-5-7-16-10(8-15)9(6-4-2)11(12,13)14/h4,6-7H,3,5H2,1-2H3/b6-4+,10-9+,16-7+
InChIKeySSJFCDQBUVRJFP-ISAVEFSFSA-N
MW230.23 g/mol
LogP3.77
Rot. Bonds4

About (2E,4E)-2-(butylideneamino)-3-(trifluoromethyl)hexa-2,4-dienenitrile

(2E,4E)-2-(butylideneamino)-3-(trifluoromethyl)hexa-2,4-dienenitrile (PubChem CID 155132210) has the molecular formula C11H13F3N2 and a molecular weight of 230.23 g/mol. Its IUPAC name is (2E,4E)-2-(butylideneamino)-3-(trifluoromethyl)hexa-2,4-dienenitrile.

Molecular Properties

Compound Name(2E,4E)-2-(butylideneamino)-3-(trifluoromethyl)hexa-2,4-dienenitrile
PubChem CID155132210
Molecular FormulaC11H13F3N2
Molecular Weight230.23 g/mol
Exact Mass230.10
IUPAC Name(2E,4E)-2-(butylideneamino)-3-(trifluoromethyl)hexa-2,4-dienenitrile
SMILESC/C=C/C(=C(C#N)\N=C\CCC)C(F)(F)F
InChIInChI=1S/C11H13F3N2/c1-3-5-7-16-10(8-15)9(6-4-2)11(12,13)14/h4,6-7H,3,5H2,1-2H3/b6-4+,10-9+,16-7+
InChIKeySSJFCDQBUVRJFP-ISAVEFSFSA-N
XLogP3.77
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.23
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-2-(butylideneamino)-3-(trifluoromethyl)hexa-2,4-dienenitrile?
The IUPAC name of (2E,4E)-2-(butylideneamino)-3-(trifluoromethyl)hexa-2,4-dienenitrile (CID 155132210) is (2E,4E)-2-(butylideneamino)-3-(trifluoromethyl)hexa-2,4-dienenitrile.
What is the SMILES notation for (2E,4E)-2-(butylideneamino)-3-(trifluoromethyl)hexa-2,4-dienenitrile?
The canonical SMILES for (2E,4E)-2-(butylideneamino)-3-(trifluoromethyl)hexa-2,4-dienenitrile is C/C=C/C(=C(C#N)\N=C\CCC)C(F)(F)F.
What is the InChIKey of (2E,4E)-2-(butylideneamino)-3-(trifluoromethyl)hexa-2,4-dienenitrile?
The InChIKey is SSJFCDQBUVRJFP-ISAVEFSFSA-N. The full InChI is InChI=1S/C11H13F3N2/c1-3-5-7-16-10(8-15)9(6-4-2)11(12,13)14/h4,6-7H,3,5H2,1-2H3/b6-4+,10-9+,16-7+.
What are the key properties of (2E,4E)-2-(butylideneamino)-3-(trifluoromethyl)hexa-2,4-dienenitrile?
(2E,4E)-2-(butylideneamino)-3-(trifluoromethyl)hexa-2,4-dienenitrile has a molecular weight of 230.23 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-2-(butylideneamino)-3-(trifluoromethyl)hexa-2,4-dienenitrile is sourced from PubChem (CID 155132210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).