2-ethenyl-6,6,6-trifluoro-5-methyl-N-(4-propylheptan-3-yl)hexa-2,4-dienamide

C19H30F3NO — CID 91115479

IUPAC2-ethenyl-6,6,6-trifluoro-5-methyl-N-(4-propylheptan-3-yl)hexa-2,4-dienamide
SMILESC=CC(=CC=C(C)C(F)(F)F)C(=O)NC(CC)C(CCC)CCC
InChIInChI=1S/C19H30F3NO/c1-6-10-16(11-7-2)17(9-4)23-18(24)15(8-3)13-12-14(5)19(20,21)22/h8,12-13,16-17H,3,6-7,9-11H2,1-2,4-5H3,(H,23,24)
InChIKeyMLLLJHKRGQOPEH-UHFFFAOYSA-N
MW345.45 g/mol
LogP5.72
Rot. Bonds10

About 2-ethenyl-6,6,6-trifluoro-5-methyl-N-(4-propylheptan-3-yl)hexa-2,4-dienamide

2-ethenyl-6,6,6-trifluoro-5-methyl-N-(4-propylheptan-3-yl)hexa-2,4-dienamide (PubChem CID 91115479) has the molecular formula C19H30F3NO and a molecular weight of 345.45 g/mol. Its IUPAC name is 2-ethenyl-6,6,6-trifluoro-5-methyl-N-(4-propylheptan-3-yl)hexa-2,4-dienamide.

Molecular Properties

Compound Name2-ethenyl-6,6,6-trifluoro-5-methyl-N-(4-propylheptan-3-yl)hexa-2,4-dienamide
PubChem CID91115479
Molecular FormulaC19H30F3NO
Molecular Weight345.45 g/mol
Exact Mass345.23
IUPAC Name2-ethenyl-6,6,6-trifluoro-5-methyl-N-(4-propylheptan-3-yl)hexa-2,4-dienamide
SMILESC=CC(=CC=C(C)C(F)(F)F)C(=O)NC(CC)C(CCC)CCC
InChIInChI=1S/C19H30F3NO/c1-6-10-16(11-7-2)17(9-4)23-18(24)15(8-3)13-12-14(5)19(20,21)22/h8,12-13,16-17H,3,6-7,9-11H2,1-2,4-5H3,(H,23,24)
InChIKeyMLLLJHKRGQOPEH-UHFFFAOYSA-N
XLogP5.72
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.45
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2E)-2-[(E)-2-amino-2-fluoroethenyl]-N-[(1R,3S)-3-methylcyclohexyl]penta-2,4-dienamide
CID 88272087
N-[4,6-dimethyl-3,5-di(propan-2-yl)cyclohexa-2,4-dien-1-yl]-2,2,2-trifluoroacetamide
CID 90693715
(2E,5E)-N-[4-[[[(2S)-1,1-difluoropropan-2-yl]amino]methyl]cyclohexyl]-6-fluoro-2-methyl-4-methylidenehepta-2,5-dienamide
CID 129276506
(2E,3E)-2-ethylidene-N-heptan-4-yl-4-(trifluoromethyl)hexa-3,5-dienamide
CID 137427216
5-(2-aminocyclopropyl)-N-(6,6-difluorohexan-3-yl)cyclohexa-1,3-diene-1-carboxamide
CID 144605395
(2E)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(E)-2-fluoroprop-1-enyl]penta-2,4-dienamide
CID 144683872
(2Z)-2-(1-fluoro-2-methylprop-1-enyl)-N-hexan-2-ylpenta-2,4-dienamide
CID 144683875
(2E)-4-fluoro-N-(4-methylcyclohexyl)-2-[(Z)-prop-1-enyl]penta-2,4-dienamide
CID 144683902
4-amino-N-[(4S)-2,4-dimethyl-4-(trifluoromethyl)cyclohex-2-en-1-yl]cyclohexa-1,5-diene-1-carboxamide
CID 173481339
N-[2-(trifluoromethyl)cyclohexyl]but-2-enamide
CID 112725237
N-[3-(trifluoromethyl)cyclohexyl]but-2-enamide
CID 112727076
N-[4-(trifluoromethyl)cyclohexyl]but-2-enamide
CID 112727077

Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-6,6,6-trifluoro-5-methyl-N-(4-propylheptan-3-yl)hexa-2,4-dienamide?
The IUPAC name of 2-ethenyl-6,6,6-trifluoro-5-methyl-N-(4-propylheptan-3-yl)hexa-2,4-dienamide (CID 91115479) is 2-ethenyl-6,6,6-trifluoro-5-methyl-N-(4-propylheptan-3-yl)hexa-2,4-dienamide.
What is the SMILES notation for 2-ethenyl-6,6,6-trifluoro-5-methyl-N-(4-propylheptan-3-yl)hexa-2,4-dienamide?
The canonical SMILES for 2-ethenyl-6,6,6-trifluoro-5-methyl-N-(4-propylheptan-3-yl)hexa-2,4-dienamide is C=CC(=CC=C(C)C(F)(F)F)C(=O)NC(CC)C(CCC)CCC.
What is the InChIKey of 2-ethenyl-6,6,6-trifluoro-5-methyl-N-(4-propylheptan-3-yl)hexa-2,4-dienamide?
The InChIKey is MLLLJHKRGQOPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30F3NO/c1-6-10-16(11-7-2)17(9-4)23-18(24)15(8-3)13-12-14(5)19(20,21)22/h8,12-13,16-17H,3,6-7,9-11H2,1-2,4-5H3,(H,23,24).
What are the key properties of 2-ethenyl-6,6,6-trifluoro-5-methyl-N-(4-propylheptan-3-yl)hexa-2,4-dienamide?
2-ethenyl-6,6,6-trifluoro-5-methyl-N-(4-propylheptan-3-yl)hexa-2,4-dienamide has a molecular weight of 345.45 g/mol, XLogP of 5.72, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-6,6,6-trifluoro-5-methyl-N-(4-propylheptan-3-yl)hexa-2,4-dienamide is sourced from PubChem (CID 91115479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).