(2E,4Z)-5-(dimethylamino)-6,6,6-trifluoro-2-(methylamino)hexa-2,4-dienal

C9H13F3N2O — CID 176929696

IUPAC(2E,4Z)-5-(dimethylamino)-6,6,6-trifluoro-2-(methylamino)hexa-2,4-dienal
SMILESCN/C(C=O)=C/C=C(\N(C)C)C(F)(F)F
InChIInChI=1S/C9H13F3N2O/c1-13-7(6-15)4-5-8(14(2)3)9(10,11)12/h4-6,13H,1-3H3/b7-4+,8-5-
InChIKeyXYWYETYNEIMLHT-NIQPXEJBSA-N
MW222.21 g/mol
LogP1.30
Rot. Bonds4

About (2E,4Z)-5-(dimethylamino)-6,6,6-trifluoro-2-(methylamino)hexa-2,4-dienal

(2E,4Z)-5-(dimethylamino)-6,6,6-trifluoro-2-(methylamino)hexa-2,4-dienal (PubChem CID 176929696) has the molecular formula C9H13F3N2O and a molecular weight of 222.21 g/mol. Its IUPAC name is (2E,4Z)-5-(dimethylamino)-6,6,6-trifluoro-2-(methylamino)hexa-2,4-dienal.

Molecular Properties

Compound Name(2E,4Z)-5-(dimethylamino)-6,6,6-trifluoro-2-(methylamino)hexa-2,4-dienal
PubChem CID176929696
Molecular FormulaC9H13F3N2O
Molecular Weight222.21 g/mol
Exact Mass222.10
IUPAC Name(2E,4Z)-5-(dimethylamino)-6,6,6-trifluoro-2-(methylamino)hexa-2,4-dienal
SMILESCN/C(C=O)=C/C=C(\N(C)C)C(F)(F)F
InChIInChI=1S/C9H13F3N2O/c1-13-7(6-15)4-5-8(14(2)3)9(10,11)12/h4-6,13H,1-3H3/b7-4+,8-5-
InChIKeyXYWYETYNEIMLHT-NIQPXEJBSA-N
XLogP1.30
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 51.30
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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Related Compounds

(2Z)-1,1,1-trifluoro-N,N-dimethylpenta-2,4-dien-2-amine
CID 139385369
(Z)-2-(methylamino)pent-2-enal
CID 144647822
N-[(E)-1-amino-3-oxoprop-1-en-2-yl]-2,2,2-trifluoro-N-methylacetamide
CID 88861077
2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide;bis(2,2,2-trifluoroacetic acid)
CID 175893820
(2Z,4Z)-1,1,1-trifluoro-N-methylhexa-2,4-dien-2-amine
CID 145332953
4,4,4-trifluoro-N-methyl-3-(methylamino)but-2-enamide
CID 73028050
N-tert-butyl-2,2,2-trifluoro-N-methylacetamide
CID 115190151
2,2,2-trifluoro-N',N'-dimethylacetohydrazide
CID 3091354
1,1-dimethyl-3-(trifluoromethyl)urea
CID 174290727
(3E,5E)-7,7-difluoro-N,6-dimethylocta-1,3,5-trien-4-amine
CID 168926091
methyl 2-[methyl-[(Z)-[(E)-5-oxo-3-(trifluoromethyl)pent-3-en-2-ylidene]amino]amino]acetate
CID 170026441
2-(trifluoromethyl)prop-2-enal
CID 6328846

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-5-(dimethylamino)-6,6,6-trifluoro-2-(methylamino)hexa-2,4-dienal?
The IUPAC name of (2E,4Z)-5-(dimethylamino)-6,6,6-trifluoro-2-(methylamino)hexa-2,4-dienal (CID 176929696) is (2E,4Z)-5-(dimethylamino)-6,6,6-trifluoro-2-(methylamino)hexa-2,4-dienal.
What is the SMILES notation for (2E,4Z)-5-(dimethylamino)-6,6,6-trifluoro-2-(methylamino)hexa-2,4-dienal?
The canonical SMILES for (2E,4Z)-5-(dimethylamino)-6,6,6-trifluoro-2-(methylamino)hexa-2,4-dienal is CN/C(C=O)=C/C=C(\N(C)C)C(F)(F)F.
What is the InChIKey of (2E,4Z)-5-(dimethylamino)-6,6,6-trifluoro-2-(methylamino)hexa-2,4-dienal?
The InChIKey is XYWYETYNEIMLHT-NIQPXEJBSA-N. The full InChI is InChI=1S/C9H13F3N2O/c1-13-7(6-15)4-5-8(14(2)3)9(10,11)12/h4-6,13H,1-3H3/b7-4+,8-5-.
What are the key properties of (2E,4Z)-5-(dimethylamino)-6,6,6-trifluoro-2-(methylamino)hexa-2,4-dienal?
(2E,4Z)-5-(dimethylamino)-6,6,6-trifluoro-2-(methylamino)hexa-2,4-dienal has a molecular weight of 222.21 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-5-(dimethylamino)-6,6,6-trifluoro-2-(methylamino)hexa-2,4-dienal is sourced from PubChem (CID 176929696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).