1-[5-ethenyl-3-[(E)-hex-1-enyl]-2,2-bis(trifluoromethyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone

C16H18F9NO — CID 101046679

IUPAC1-[5-ethenyl-3-[(E)-hex-1-enyl]-2,2-bis(trifluoromethyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone
SMILESC=CC1CC(/C=C/CCCC)C(C(F)(F)F)(C(F)(F)F)N1C(=O)C(F)(F)F
InChIInChI=1S/C16H18F9NO/c1-3-5-6-7-8-10-9-11(4-2)26(12(27)14(17,18)19)13(10,15(20,21)22)16(23,24)25/h4,7-8,10-11H,2-3,5-6,9H2,1H3/b8-7+
InChIKeyVCWCQWIUXGKWLN-BQYQJAHWSA-N
MW411.31 g/mol
LogP5.56
Rot. Bonds5

About 1-[5-ethenyl-3-[(E)-hex-1-enyl]-2,2-bis(trifluoromethyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone

1-[5-ethenyl-3-[(E)-hex-1-enyl]-2,2-bis(trifluoromethyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 101046679) has the molecular formula C16H18F9NO and a molecular weight of 411.31 g/mol. Its IUPAC name is 1-[5-ethenyl-3-[(E)-hex-1-enyl]-2,2-bis(trifluoromethyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[5-ethenyl-3-[(E)-hex-1-enyl]-2,2-bis(trifluoromethyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone
PubChem CID101046679
Molecular FormulaC16H18F9NO
Molecular Weight411.31 g/mol
Exact Mass411.12
IUPAC Name1-[5-ethenyl-3-[(E)-hex-1-enyl]-2,2-bis(trifluoromethyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone
SMILESC=CC1CC(/C=C/CCCC)C(C(F)(F)F)(C(F)(F)F)N1C(=O)C(F)(F)F
InChIInChI=1S/C16H18F9NO/c1-3-5-6-7-8-10-9-11(4-2)26(12(27)14(17,18)19)13(10,15(20,21)22)16(23,24)25/h4,7-8,10-11H,2-3,5-6,9H2,1H3/b8-7+
InChIKeyVCWCQWIUXGKWLN-BQYQJAHWSA-N
XLogP5.56
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.31
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-Acetyl-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene
CID 539966
1-[3,3-Di(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]propan-1-one
CID 546550
2-Isobutyryl-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene
CID 4190724
1-[(1R,4S)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]ethanone
CID 728911
1-[(1S,4R)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]propan-1-one
CID 723228
1-[(1R,4S)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]propan-1-one
CID 723229
1-[(1S,4R)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]ethanone
CID 728909
2,2,2-Trifluoro-1-(1-azaspiro[4.4]non-7-en-1-yl)ethanone
CID 12115268
1-[3,3-Bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2,2,2-trifluoroethanone
CID 12743659
1-[3,3-Bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
CID 12828108
1H-Isoindole, 2,3,3A,4,5,7A-hexahydro-2-(trifluoroacetyl)-
CID 45081192
1-[(1S,4S)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]ethanone
CID 50897650

Frequently Asked Questions

What is the IUPAC name of 1-[5-ethenyl-3-[(E)-hex-1-enyl]-2,2-bis(trifluoromethyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[5-ethenyl-3-[(E)-hex-1-enyl]-2,2-bis(trifluoromethyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone (CID 101046679) is 1-[5-ethenyl-3-[(E)-hex-1-enyl]-2,2-bis(trifluoromethyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[5-ethenyl-3-[(E)-hex-1-enyl]-2,2-bis(trifluoromethyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[5-ethenyl-3-[(E)-hex-1-enyl]-2,2-bis(trifluoromethyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone is C=CC1CC(/C=C/CCCC)C(C(F)(F)F)(C(F)(F)F)N1C(=O)C(F)(F)F.
What is the InChIKey of 1-[5-ethenyl-3-[(E)-hex-1-enyl]-2,2-bis(trifluoromethyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is VCWCQWIUXGKWLN-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H18F9NO/c1-3-5-6-7-8-10-9-11(4-2)26(12(27)14(17,18)19)13(10,15(20,21)22)16(23,24)25/h4,7-8,10-11H,2-3,5-6,9H2,1H3/b8-7+.
What are the key properties of 1-[5-ethenyl-3-[(E)-hex-1-enyl]-2,2-bis(trifluoromethyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone?
1-[5-ethenyl-3-[(E)-hex-1-enyl]-2,2-bis(trifluoromethyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 411.31 g/mol, XLogP of 5.56, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-ethenyl-3-[(E)-hex-1-enyl]-2,2-bis(trifluoromethyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 101046679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).