(2Z,3Z)-5-[2-methoxyethyl(methyl)amino]-2-(trifluoromethoxymethylidene)hexa-3,5-dienal

C12H16F3NO3 — CID 163470639

IUPAC(2Z,3Z)-5-[2-methoxyethyl(methyl)amino]-2-(trifluoromethoxymethylidene)hexa-3,5-dienal
SMILESC=C(/C=C\C(C=O)=C\OC(F)(F)F)N(C)CCOC
InChIInChI=1S/C12H16F3NO3/c1-10(16(2)6-7-18-3)4-5-11(8-17)9-19-12(13,14)15/h4-5,8-9H,1,6-7H2,2-3H3/b5-4-,11-9-
InChIKeyBWGPPZRXUXSXMB-JXWPTCDWSA-N
MW279.26 g/mol
LogP2.25
Rot. Bonds8

About (2Z,3Z)-5-[2-methoxyethyl(methyl)amino]-2-(trifluoromethoxymethylidene)hexa-3,5-dienal

(2Z,3Z)-5-[2-methoxyethyl(methyl)amino]-2-(trifluoromethoxymethylidene)hexa-3,5-dienal (PubChem CID 163470639) has the molecular formula C12H16F3NO3 and a molecular weight of 279.26 g/mol. Its IUPAC name is (2Z,3Z)-5-[2-methoxyethyl(methyl)amino]-2-(trifluoromethoxymethylidene)hexa-3,5-dienal.

Molecular Properties

Compound Name(2Z,3Z)-5-[2-methoxyethyl(methyl)amino]-2-(trifluoromethoxymethylidene)hexa-3,5-dienal
PubChem CID163470639
Molecular FormulaC12H16F3NO3
Molecular Weight279.26 g/mol
Exact Mass279.11
IUPAC Name(2Z,3Z)-5-[2-methoxyethyl(methyl)amino]-2-(trifluoromethoxymethylidene)hexa-3,5-dienal
SMILESC=C(/C=C\C(C=O)=C\OC(F)(F)F)N(C)CCOC
InChIInChI=1S/C12H16F3NO3/c1-10(16(2)6-7-18-3)4-5-11(8-17)9-19-12(13,14)15/h4-5,8-9H,1,6-7H2,2-3H3/b5-4-,11-9-
InChIKeyBWGPPZRXUXSXMB-JXWPTCDWSA-N
XLogP2.25
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 (2Z,3Z)-5-[2-methoxyethyl(methyl)amino]-2-(trifluoromethoxymethylidene)hexa-3,5-dienal?
The IUPAC name of (2Z,3Z)-5-[2-methoxyethyl(methyl)amino]-2-(trifluoromethoxymethylidene)hexa-3,5-dienal (CID 163470639) is (2Z,3Z)-5-[2-methoxyethyl(methyl)amino]-2-(trifluoromethoxymethylidene)hexa-3,5-dienal.
What is the SMILES notation for (2Z,3Z)-5-[2-methoxyethyl(methyl)amino]-2-(trifluoromethoxymethylidene)hexa-3,5-dienal?
The canonical SMILES for (2Z,3Z)-5-[2-methoxyethyl(methyl)amino]-2-(trifluoromethoxymethylidene)hexa-3,5-dienal is C=C(/C=C\C(C=O)=C\OC(F)(F)F)N(C)CCOC.
What is the InChIKey of (2Z,3Z)-5-[2-methoxyethyl(methyl)amino]-2-(trifluoromethoxymethylidene)hexa-3,5-dienal?
The InChIKey is BWGPPZRXUXSXMB-JXWPTCDWSA-N. The full InChI is InChI=1S/C12H16F3NO3/c1-10(16(2)6-7-18-3)4-5-11(8-17)9-19-12(13,14)15/h4-5,8-9H,1,6-7H2,2-3H3/b5-4-,11-9-.
What are the key properties of (2Z,3Z)-5-[2-methoxyethyl(methyl)amino]-2-(trifluoromethoxymethylidene)hexa-3,5-dienal?
(2Z,3Z)-5-[2-methoxyethyl(methyl)amino]-2-(trifluoromethoxymethylidene)hexa-3,5-dienal has a molecular weight of 279.26 g/mol, XLogP of 2.25, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,3Z)-5-[2-methoxyethyl(methyl)amino]-2-(trifluoromethoxymethylidene)hexa-3,5-dienal is sourced from PubChem (CID 163470639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).