4-methyl-1-(2,2,2-trifluoroethylamino)pent-4-en-2-one

C8H12F3NO — CID 116588692

IUPAC4-methyl-1-(2,2,2-trifluoroethylamino)pent-4-en-2-one
SMILESC=C(C)CC(=O)CNCC(F)(F)F
InChIInChI=1S/C8H12F3NO/c1-6(2)3-7(13)4-12-5-8(9,10)11/h12H,1,3-5H2,2H3
InChIKeyFNIVAQRLAPVXGY-UHFFFAOYSA-N
MW195.18 g/mol
LogP1.67
Rot. Bonds5

About 4-methyl-1-(2,2,2-trifluoroethylamino)pent-4-en-2-one

4-methyl-1-(2,2,2-trifluoroethylamino)pent-4-en-2-one (PubChem CID 116588692) has the molecular formula C8H12F3NO and a molecular weight of 195.18 g/mol. Its IUPAC name is 4-methyl-1-(2,2,2-trifluoroethylamino)pent-4-en-2-one.

Molecular Properties

Compound Name4-methyl-1-(2,2,2-trifluoroethylamino)pent-4-en-2-one
PubChem CID116588692
Molecular FormulaC8H12F3NO
Molecular Weight195.18 g/mol
Exact Mass195.09
IUPAC Name4-methyl-1-(2,2,2-trifluoroethylamino)pent-4-en-2-one
SMILESC=C(C)CC(=O)CNCC(F)(F)F
InChIInChI=1S/C8H12F3NO/c1-6(2)3-7(13)4-12-5-8(9,10)11/h12H,1,3-5H2,2H3
InChIKeyFNIVAQRLAPVXGY-UHFFFAOYSA-N
XLogP1.67
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
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

5-Methyl-1-(2,2,2-trifluoroethylamino)hex-5-en-2-one
CID 114477998
1-(2,2,2-Trifluoroethylamino)hex-5-en-2-one
CID 116588530
3-Methyl-1-(2,2,2-trifluoroethylamino)but-3-en-2-one
CID 116588575
1-(2,2,2-Trifluoroethylamino)hept-6-en-2-one
CID 116588648
4-Methylidene-1-(2,2,2-trifluoroethylamino)hexan-2-one
CID 116588753
5-Methyl-1-(methylamino)hex-5-en-2-one
CID 114477872
1-(Ethylamino)-5-methylhex-5-en-2-one
CID 114477907
5-Methyl-1-(propylamino)hex-5-en-2-one
CID 114477908
4-Methyl-1-(methylamino)pent-4-en-2-one
CID 116553821
1-(Methylamino)-4-methylidenehexan-2-one
CID 116553867
4-Methyl-1-(propan-2-ylamino)pent-4-en-2-one
CID 116554960
1-(Butan-2-ylamino)-4-methylpent-4-en-2-one
CID 116556260

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(2,2,2-trifluoroethylamino)pent-4-en-2-one?
The IUPAC name of 4-methyl-1-(2,2,2-trifluoroethylamino)pent-4-en-2-one (CID 116588692) is 4-methyl-1-(2,2,2-trifluoroethylamino)pent-4-en-2-one.
What is the SMILES notation for 4-methyl-1-(2,2,2-trifluoroethylamino)pent-4-en-2-one?
The canonical SMILES for 4-methyl-1-(2,2,2-trifluoroethylamino)pent-4-en-2-one is C=C(C)CC(=O)CNCC(F)(F)F.
What is the InChIKey of 4-methyl-1-(2,2,2-trifluoroethylamino)pent-4-en-2-one?
The InChIKey is FNIVAQRLAPVXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO/c1-6(2)3-7(13)4-12-5-8(9,10)11/h12H,1,3-5H2,2H3.
What are the key properties of 4-methyl-1-(2,2,2-trifluoroethylamino)pent-4-en-2-one?
4-methyl-1-(2,2,2-trifluoroethylamino)pent-4-en-2-one has a molecular weight of 195.18 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(2,2,2-trifluoroethylamino)pent-4-en-2-one is sourced from PubChem (CID 116588692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).