2-ethenyl-N-prop-2-enyl-N-(1,1,1-trifluorobut-3-yn-2-yl)but-2-en-1-amine

C13H16F3N — CID 91611787

IUPAC2-ethenyl-N-prop-2-enyl-N-(1,1,1-trifluorobut-3-yn-2-yl)but-2-en-1-amine
SMILESC#CC(N(CC=C)CC(C=C)=CC)C(F)(F)F
InChIInChI=1S/C13H16F3N/c1-5-9-17(10-11(6-2)7-3)12(8-4)13(14,15)16/h4-7,12H,1-2,9-10H2,3H3
InChIKeyDQBJAAPVVYOJHW-UHFFFAOYSA-N
MW243.27 g/mol
LogP3.17
Rot. Bonds6

About 2-ethenyl-N-prop-2-enyl-N-(1,1,1-trifluorobut-3-yn-2-yl)but-2-en-1-amine

2-ethenyl-N-prop-2-enyl-N-(1,1,1-trifluorobut-3-yn-2-yl)but-2-en-1-amine (PubChem CID 91611787) has the molecular formula C13H16F3N and a molecular weight of 243.27 g/mol. Its IUPAC name is 2-ethenyl-N-prop-2-enyl-N-(1,1,1-trifluorobut-3-yn-2-yl)but-2-en-1-amine.

Molecular Properties

Compound Name2-ethenyl-N-prop-2-enyl-N-(1,1,1-trifluorobut-3-yn-2-yl)but-2-en-1-amine
PubChem CID91611787
Molecular FormulaC13H16F3N
Molecular Weight243.27 g/mol
Exact Mass243.12
IUPAC Name2-ethenyl-N-prop-2-enyl-N-(1,1,1-trifluorobut-3-yn-2-yl)but-2-en-1-amine
SMILESC#CC(N(CC=C)CC(C=C)=CC)C(F)(F)F
InChIInChI=1S/C13H16F3N/c1-5-9-17(10-11(6-2)7-3)12(8-4)13(14,15)16/h4-7,12H,1-2,9-10H2,3H3
InChIKeyDQBJAAPVVYOJHW-UHFFFAOYSA-N
XLogP3.17
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2E,4E)-6,6-difluoro-N,2,5-trimethyl-N-propan-2-ylhepta-2,4-dien-1-amine;ethane
CID 145011954
(2E,4E)-N-ethyl-N,2-dimethyl-5-(trifluoromethyl)hepta-2,4,6-trien-1-amine
CID 145642964
(2Z)-2-(1-fluoroethenyl)-N-methyl-N-propan-2-ylpenta-2,4-dien-1-amine
CID 176657757
3,4-Bis(ethenyl)-1-(1,1,1-trifluorobutan-2-yl)-2,5-dihydropyrrole;ethane
CID 178136575
(2E,4E)-6,6-difluoro-N,2,5-trimethyl-N-propan-2-ylhepta-2,4-dien-1-amine
CID 145011955
3,4-Bis(ethenyl)-1-(1,1,1-trifluorobutan-2-yl)-2,5-dihydropyrrole
CID 178136576
(4E)-N-ethyl-N-methyl-4-[(Z)-prop-1-enyl]hepta-4,6-dien-1-yn-3-amine
CID 89370104
(E)-2-ethenyl-N-methyl-N-propan-2-ylpent-2-en-4-yn-1-amine
CID 134254931
(4Z,6Z)-N,5-dimethyl-N-propan-2-ylnona-4,6-dien-1-yn-3-amine
CID 154937822

Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-N-prop-2-enyl-N-(1,1,1-trifluorobut-3-yn-2-yl)but-2-en-1-amine?
The IUPAC name of 2-ethenyl-N-prop-2-enyl-N-(1,1,1-trifluorobut-3-yn-2-yl)but-2-en-1-amine (CID 91611787) is 2-ethenyl-N-prop-2-enyl-N-(1,1,1-trifluorobut-3-yn-2-yl)but-2-en-1-amine.
What is the SMILES notation for 2-ethenyl-N-prop-2-enyl-N-(1,1,1-trifluorobut-3-yn-2-yl)but-2-en-1-amine?
The canonical SMILES for 2-ethenyl-N-prop-2-enyl-N-(1,1,1-trifluorobut-3-yn-2-yl)but-2-en-1-amine is C#CC(N(CC=C)CC(C=C)=CC)C(F)(F)F.
What is the InChIKey of 2-ethenyl-N-prop-2-enyl-N-(1,1,1-trifluorobut-3-yn-2-yl)but-2-en-1-amine?
The InChIKey is DQBJAAPVVYOJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N/c1-5-9-17(10-11(6-2)7-3)12(8-4)13(14,15)16/h4-7,12H,1-2,9-10H2,3H3.
What are the key properties of 2-ethenyl-N-prop-2-enyl-N-(1,1,1-trifluorobut-3-yn-2-yl)but-2-en-1-amine?
2-ethenyl-N-prop-2-enyl-N-(1,1,1-trifluorobut-3-yn-2-yl)but-2-en-1-amine has a molecular weight of 243.27 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-N-prop-2-enyl-N-(1,1,1-trifluorobut-3-yn-2-yl)but-2-en-1-amine is sourced from PubChem (CID 91611787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).