1-(2,2,2-trifluoroethylamino)hex-5-en-2-one

C8H12F3NO — CID 116588530

IUPAC1-(2,2,2-trifluoroethylamino)hex-5-en-2-one
SMILESC=CCCC(=O)CNCC(F)(F)F
InChIInChI=1S/C8H12F3NO/c1-2-3-4-7(13)5-12-6-8(9,10)11/h2,12H,1,3-6H2
InChIKeyBVASYCYCUMGBSA-UHFFFAOYSA-N
MW195.18 g/mol
LogP1.67
Rot. Bonds6

About 1-(2,2,2-trifluoroethylamino)hex-5-en-2-one

1-(2,2,2-trifluoroethylamino)hex-5-en-2-one (PubChem CID 116588530) has the molecular formula C8H12F3NO and a molecular weight of 195.18 g/mol. Its IUPAC name is 1-(2,2,2-trifluoroethylamino)hex-5-en-2-one.

Molecular Properties

Compound Name1-(2,2,2-trifluoroethylamino)hex-5-en-2-one
PubChem CID116588530
Molecular FormulaC8H12F3NO
Molecular Weight195.18 g/mol
Exact Mass195.09
IUPAC Name1-(2,2,2-trifluoroethylamino)hex-5-en-2-one
SMILESC=CCCC(=O)CNCC(F)(F)F
InChIInChI=1S/C8H12F3NO/c1-2-3-4-7(13)5-12-6-8(9,10)11/h2,12H,1,3-6H2
InChIKeyBVASYCYCUMGBSA-UHFFFAOYSA-N
XLogP1.67
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.18
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,3-Difluoro-1-(methylamino)pent-4-en-2-one
CID 91024505
1-(2,2,2-Trifluoroethylamino)non-8-en-2-one
CID 107010924
5-Methyl-1-(2,2,2-trifluoroethylamino)hex-5-en-2-one
CID 114477998
1-(2,2,2-Trifluoroethylamino)pent-4-en-2-one
CID 116588473
1-(2,2,2-Trifluoroethylamino)hept-6-en-2-one
CID 116588648
4-Methyl-1-(2,2,2-trifluoroethylamino)pent-4-en-2-one
CID 116588692
4-Methylidene-1-(2,2,2-trifluoroethylamino)hexan-2-one
CID 116588753
6,6,6-Trifluoro-1-(prop-2-enylamino)hexan-2-one
CID 116589833
5,5,5-Trifluoro-1-(prop-2-enylamino)pentan-2-one
CID 116589886
1-(Methylamino)hex-5-en-2-one
CID 116553717
1-(Ethylamino)hex-5-en-2-one
CID 116562479
1-(Propylamino)hex-5-en-2-one
CID 116562762

Frequently Asked Questions

What is the IUPAC name of 1-(2,2,2-trifluoroethylamino)hex-5-en-2-one?
The IUPAC name of 1-(2,2,2-trifluoroethylamino)hex-5-en-2-one (CID 116588530) is 1-(2,2,2-trifluoroethylamino)hex-5-en-2-one.
What is the SMILES notation for 1-(2,2,2-trifluoroethylamino)hex-5-en-2-one?
The canonical SMILES for 1-(2,2,2-trifluoroethylamino)hex-5-en-2-one is C=CCCC(=O)CNCC(F)(F)F.
What is the InChIKey of 1-(2,2,2-trifluoroethylamino)hex-5-en-2-one?
The InChIKey is BVASYCYCUMGBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO/c1-2-3-4-7(13)5-12-6-8(9,10)11/h2,12H,1,3-6H2.
What are the key properties of 1-(2,2,2-trifluoroethylamino)hex-5-en-2-one?
1-(2,2,2-trifluoroethylamino)hex-5-en-2-one has a molecular weight of 195.18 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,2-trifluoroethylamino)hex-5-en-2-one is sourced from PubChem (CID 116588530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).