(3E)-3-(difluoromethyl)-5-[2-methoxyethyl(methyl)amino]-2-methylidenehexa-3,5-dienal

C12H17F2NO2 — CID 162545247

IUPAC(3E)-3-(difluoromethyl)-5-[2-methoxyethyl(methyl)amino]-2-methylidenehexa-3,5-dienal
SMILESC=C(C=O)/C(=C\C(=C)N(C)CCOC)C(F)F
InChIInChI=1S/C12H17F2NO2/c1-9(8-16)11(12(13)14)7-10(2)15(3)5-6-17-4/h7-8,12H,1-2,5-6H2,3-4H3/b11-7+
InChIKeyGWRXUFINENZGBP-YRNVUSSQSA-N
MW245.27 g/mol
LogP2.02
Rot. Bonds8

About (3E)-3-(difluoromethyl)-5-[2-methoxyethyl(methyl)amino]-2-methylidenehexa-3,5-dienal

(3E)-3-(difluoromethyl)-5-[2-methoxyethyl(methyl)amino]-2-methylidenehexa-3,5-dienal (PubChem CID 162545247) has the molecular formula C12H17F2NO2 and a molecular weight of 245.27 g/mol. Its IUPAC name is (3E)-3-(difluoromethyl)-5-[2-methoxyethyl(methyl)amino]-2-methylidenehexa-3,5-dienal.

Molecular Properties

Compound Name(3E)-3-(difluoromethyl)-5-[2-methoxyethyl(methyl)amino]-2-methylidenehexa-3,5-dienal
PubChem CID162545247
Molecular FormulaC12H17F2NO2
Molecular Weight245.27 g/mol
Exact Mass245.12
IUPAC Name(3E)-3-(difluoromethyl)-5-[2-methoxyethyl(methyl)amino]-2-methylidenehexa-3,5-dienal
SMILESC=C(C=O)/C(=C\C(=C)N(C)CCOC)C(F)F
InChIInChI=1S/C12H17F2NO2/c1-9(8-16)11(12(13)14)7-10(2)15(3)5-6-17-4/h7-8,12H,1-2,5-6H2,3-4H3/b11-7+
InChIKeyGWRXUFINENZGBP-YRNVUSSQSA-N
XLogP2.02
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 52.02
H-Bond Donors ≤ 50
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 (3E)-3-(difluoromethyl)-5-[2-methoxyethyl(methyl)amino]-2-methylidenehexa-3,5-dienal?
The IUPAC name of (3E)-3-(difluoromethyl)-5-[2-methoxyethyl(methyl)amino]-2-methylidenehexa-3,5-dienal (CID 162545247) is (3E)-3-(difluoromethyl)-5-[2-methoxyethyl(methyl)amino]-2-methylidenehexa-3,5-dienal.
What is the SMILES notation for (3E)-3-(difluoromethyl)-5-[2-methoxyethyl(methyl)amino]-2-methylidenehexa-3,5-dienal?
The canonical SMILES for (3E)-3-(difluoromethyl)-5-[2-methoxyethyl(methyl)amino]-2-methylidenehexa-3,5-dienal is C=C(C=O)/C(=C\C(=C)N(C)CCOC)C(F)F.
What is the InChIKey of (3E)-3-(difluoromethyl)-5-[2-methoxyethyl(methyl)amino]-2-methylidenehexa-3,5-dienal?
The InChIKey is GWRXUFINENZGBP-YRNVUSSQSA-N. The full InChI is InChI=1S/C12H17F2NO2/c1-9(8-16)11(12(13)14)7-10(2)15(3)5-6-17-4/h7-8,12H,1-2,5-6H2,3-4H3/b11-7+.
What are the key properties of (3E)-3-(difluoromethyl)-5-[2-methoxyethyl(methyl)amino]-2-methylidenehexa-3,5-dienal?
(3E)-3-(difluoromethyl)-5-[2-methoxyethyl(methyl)amino]-2-methylidenehexa-3,5-dienal has a molecular weight of 245.27 g/mol, XLogP of 2.02, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(difluoromethyl)-5-[2-methoxyethyl(methyl)amino]-2-methylidenehexa-3,5-dienal is sourced from PubChem (CID 162545247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).