(2E,4Z)-2-(aminomethyl)-5-(dimethylamino)-3-(trifluoromethyl)hexa-2,4-dienal

C10H15F3N2O — CID 144610786

IUPAC(2E,4Z)-2-(aminomethyl)-5-(dimethylamino)-3-(trifluoromethyl)hexa-2,4-dienal
SMILESC/C(=C/C(=C(\C=O)CN)C(F)(F)F)N(C)C
InChIInChI=1S/C10H15F3N2O/c1-7(15(2)3)4-9(10(11,12)13)8(5-14)6-16/h4,6H,5,14H2,1-3H3/b7-4-,9-8+
InChIKeyZNAWDWLNVVRHBO-NKUJDFQBSA-N
MW236.24 g/mol
LogP1.47
Rot. Bonds4

About (2E,4Z)-2-(aminomethyl)-5-(dimethylamino)-3-(trifluoromethyl)hexa-2,4-dienal

(2E,4Z)-2-(aminomethyl)-5-(dimethylamino)-3-(trifluoromethyl)hexa-2,4-dienal (PubChem CID 144610786) has the molecular formula C10H15F3N2O and a molecular weight of 236.24 g/mol. Its IUPAC name is (2E,4Z)-2-(aminomethyl)-5-(dimethylamino)-3-(trifluoromethyl)hexa-2,4-dienal.

Molecular Properties

Compound Name(2E,4Z)-2-(aminomethyl)-5-(dimethylamino)-3-(trifluoromethyl)hexa-2,4-dienal
PubChem CID144610786
Molecular FormulaC10H15F3N2O
Molecular Weight236.24 g/mol
Exact Mass236.11
IUPAC Name(2E,4Z)-2-(aminomethyl)-5-(dimethylamino)-3-(trifluoromethyl)hexa-2,4-dienal
SMILESC/C(=C/C(=C(\C=O)CN)C(F)(F)F)N(C)C
InChIInChI=1S/C10H15F3N2O/c1-7(15(2)3)4-9(10(11,12)13)8(5-14)6-16/h4,6H,5,14H2,1-3H3/b7-4-,9-8+
InChIKeyZNAWDWLNVVRHBO-NKUJDFQBSA-N
XLogP1.47
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.24
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-2-(aminomethyl)-5-(dimethylamino)-3-(trifluoromethyl)hexa-2,4-dienal?
The IUPAC name of (2E,4Z)-2-(aminomethyl)-5-(dimethylamino)-3-(trifluoromethyl)hexa-2,4-dienal (CID 144610786) is (2E,4Z)-2-(aminomethyl)-5-(dimethylamino)-3-(trifluoromethyl)hexa-2,4-dienal.
What is the SMILES notation for (2E,4Z)-2-(aminomethyl)-5-(dimethylamino)-3-(trifluoromethyl)hexa-2,4-dienal?
The canonical SMILES for (2E,4Z)-2-(aminomethyl)-5-(dimethylamino)-3-(trifluoromethyl)hexa-2,4-dienal is C/C(=C/C(=C(\C=O)CN)C(F)(F)F)N(C)C.
What is the InChIKey of (2E,4Z)-2-(aminomethyl)-5-(dimethylamino)-3-(trifluoromethyl)hexa-2,4-dienal?
The InChIKey is ZNAWDWLNVVRHBO-NKUJDFQBSA-N. The full InChI is InChI=1S/C10H15F3N2O/c1-7(15(2)3)4-9(10(11,12)13)8(5-14)6-16/h4,6H,5,14H2,1-3H3/b7-4-,9-8+.
What are the key properties of (2E,4Z)-2-(aminomethyl)-5-(dimethylamino)-3-(trifluoromethyl)hexa-2,4-dienal?
(2E,4Z)-2-(aminomethyl)-5-(dimethylamino)-3-(trifluoromethyl)hexa-2,4-dienal has a molecular weight of 236.24 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-2-(aminomethyl)-5-(dimethylamino)-3-(trifluoromethyl)hexa-2,4-dienal is sourced from PubChem (CID 144610786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).