(2E)-5-(methylamino)-2-(methylaminomethyl)-3-(trifluoromethyl)hexa-2,4-dienal

C10H15F3N2O — CID 142300638

IUPAC(2E)-5-(methylamino)-2-(methylaminomethyl)-3-(trifluoromethyl)hexa-2,4-dienal
SMILESCNC/C(C=O)=C(/C=C(C)NC)C(F)(F)F
InChIInChI=1S/C10H15F3N2O/c1-7(15-3)4-9(10(11,12)13)8(6-16)5-14-2/h4,6,14-15H,5H2,1-3H3/b7-4?,9-8+
InChIKeyGJWPXHCIZHLHBQ-KMAKVMIOSA-N
MW236.24 g/mol
LogP1.39
Rot. Bonds5

About (2E)-5-(methylamino)-2-(methylaminomethyl)-3-(trifluoromethyl)hexa-2,4-dienal

(2E)-5-(methylamino)-2-(methylaminomethyl)-3-(trifluoromethyl)hexa-2,4-dienal (PubChem CID 142300638) has the molecular formula C10H15F3N2O and a molecular weight of 236.24 g/mol. Its IUPAC name is (2E)-5-(methylamino)-2-(methylaminomethyl)-3-(trifluoromethyl)hexa-2,4-dienal.

Molecular Properties

Compound Name(2E)-5-(methylamino)-2-(methylaminomethyl)-3-(trifluoromethyl)hexa-2,4-dienal
PubChem CID142300638
Molecular FormulaC10H15F3N2O
Molecular Weight236.24 g/mol
Exact Mass236.11
IUPAC Name(2E)-5-(methylamino)-2-(methylaminomethyl)-3-(trifluoromethyl)hexa-2,4-dienal
SMILESCNC/C(C=O)=C(/C=C(C)NC)C(F)(F)F
InChIInChI=1S/C10H15F3N2O/c1-7(15-3)4-9(10(11,12)13)8(6-16)5-14-2/h4,6,14-15H,5H2,1-3H3/b7-4?,9-8+
InChIKeyGJWPXHCIZHLHBQ-KMAKVMIOSA-N
XLogP1.39
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.24
LogP ≤ 51.39
H-Bond Donors ≤ 52
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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Related Compounds

(2E,4Z)-2-(aminomethyl)-5-(dimethylamino)-3-(trifluoromethyl)hexa-2,4-dienal
CID 144610786
Ethane;2-(trifluoromethyl)-1,2-dihydropyridine-4-carbaldehyde
CID 164602671
Ethane;6-(trifluoromethyl)-1,2-dihydropyridine-4-carbaldehyde
CID 164602785
1-butyl-2-methylidene-6-(trifluoromethyl)pyridine-3-carbaldehyde;N-methylmethanamine
CID 172376589
4-(Aminomethyl)-6-(difluoromethyl)-2-hydroxynicotinaldehyde
CID 118817991
3-(aminomethyl)-6-(difluoromethyl)-2-oxo-1H-pyridine-4-carbaldehyde
CID 130084657
6-Fluoro-4-(methylamino)cyclohepta-1,3,6-triene-1-carbaldehyde
CID 143545281
6-(Trifluoromethyl)-1,2-dihydropyridine-4-carbaldehyde
CID 164602786
7-(Propylamino)cyclohepta-1,3,6-triene-1-carbaldehyde
CID 135129007
(2Z,4Z)-2-(aminomethyl)-5-(dimethylamino)-3-methylhexa-2,4-dienal
CID 137383776
(2Z,4Z)-2-(aminomethyl)-3-methyl-5-(methylamino)hexa-2,4-dienal
CID 142300622
(3E,5Z)-3-amino-5-methyl-4-(methylamino)hepta-3,5-dienal;ethane
CID 144271399

Frequently Asked Questions

What is the IUPAC name of (2E)-5-(methylamino)-2-(methylaminomethyl)-3-(trifluoromethyl)hexa-2,4-dienal?
The IUPAC name of (2E)-5-(methylamino)-2-(methylaminomethyl)-3-(trifluoromethyl)hexa-2,4-dienal (CID 142300638) is (2E)-5-(methylamino)-2-(methylaminomethyl)-3-(trifluoromethyl)hexa-2,4-dienal.
What is the SMILES notation for (2E)-5-(methylamino)-2-(methylaminomethyl)-3-(trifluoromethyl)hexa-2,4-dienal?
The canonical SMILES for (2E)-5-(methylamino)-2-(methylaminomethyl)-3-(trifluoromethyl)hexa-2,4-dienal is CNC/C(C=O)=C(/C=C(C)NC)C(F)(F)F.
What is the InChIKey of (2E)-5-(methylamino)-2-(methylaminomethyl)-3-(trifluoromethyl)hexa-2,4-dienal?
The InChIKey is GJWPXHCIZHLHBQ-KMAKVMIOSA-N. The full InChI is InChI=1S/C10H15F3N2O/c1-7(15-3)4-9(10(11,12)13)8(6-16)5-14-2/h4,6,14-15H,5H2,1-3H3/b7-4?,9-8+.
What are the key properties of (2E)-5-(methylamino)-2-(methylaminomethyl)-3-(trifluoromethyl)hexa-2,4-dienal?
(2E)-5-(methylamino)-2-(methylaminomethyl)-3-(trifluoromethyl)hexa-2,4-dienal has a molecular weight of 236.24 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5-(methylamino)-2-(methylaminomethyl)-3-(trifluoromethyl)hexa-2,4-dienal is sourced from PubChem (CID 142300638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).