1-[(1-amino-3-pyrrol-1-ylpropan-2-yl)amino]-5,5,5-trifluoropent-3-en-2-one

C12H16F3N3O — CID 67842886

IUPAC1-[(1-amino-3-pyrrol-1-ylpropan-2-yl)amino]-5,5,5-trifluoropent-3-en-2-one
SMILESNCC(Cn1cccc1)NCC(=O)C=CC(F)(F)F
InChIInChI=1S/C12H16F3N3O/c13-12(14,15)4-3-11(19)8-17-10(7-16)9-18-5-1-2-6-18/h1-6,10,17H,7-9,16H2
InChIKeyOHEUVSGOLYLSMR-UHFFFAOYSA-N
MW275.27 g/mol
LogP1.09
Rot. Bonds7

About 1-[(1-amino-3-pyrrol-1-ylpropan-2-yl)amino]-5,5,5-trifluoropent-3-en-2-one

1-[(1-amino-3-pyrrol-1-ylpropan-2-yl)amino]-5,5,5-trifluoropent-3-en-2-one (PubChem CID 67842886) has the molecular formula C12H16F3N3O and a molecular weight of 275.27 g/mol. Its IUPAC name is 1-[(1-amino-3-pyrrol-1-ylpropan-2-yl)amino]-5,5,5-trifluoropent-3-en-2-one.

Molecular Properties

Compound Name1-[(1-amino-3-pyrrol-1-ylpropan-2-yl)amino]-5,5,5-trifluoropent-3-en-2-one
PubChem CID67842886
Molecular FormulaC12H16F3N3O
Molecular Weight275.27 g/mol
Exact Mass275.12
IUPAC Name1-[(1-amino-3-pyrrol-1-ylpropan-2-yl)amino]-5,5,5-trifluoropent-3-en-2-one
SMILESNCC(Cn1cccc1)NCC(=O)C=CC(F)(F)F
InChIInChI=1S/C12H16F3N3O/c13-12(14,15)4-3-11(19)8-17-10(7-16)9-18-5-1-2-6-18/h1-6,10,17H,7-9,16H2
InChIKeyOHEUVSGOLYLSMR-UHFFFAOYSA-N
XLogP1.09
TPSA60.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-3-[4-(1-butylpyrrol-3-yl)-1,4-diazepan-2-ylidene]-1,1,1-trifluoropropan-2-one
CID 146168287
2-[methyl(propan-2-yl)amino]-N-(2-pyrrol-1-ylethyl)acetamide
CID 71980029
1-(1-Methylpyrrol-3-yl)-3-(propan-2-ylamino)-5-(trifluoromethyl)pyridin-2-one
CID 154605285
2-pyrrol-1-yl-N-(2,2,2-trifluoroethyl)acetamide
CID 63810484
2-[3-(ethylaminomethyl)pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 66405518
2-[3-[(tert-butylamino)methyl]pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 66405595
2-[3-(propylaminomethyl)pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 66405738
2-[3-[(propan-2-ylamino)methyl]pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 66405959
2-[3-[(cyclopropylamino)methyl]pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 66406381
2-[3-(aminomethyl)pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 66409062
2,2,2-trifluoro-N-(2-pyrrol-1-ylethyl)acetamide
CID 103725461
N-(2-pyrrol-1-ylethyl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 103725462

Frequently Asked Questions

What is the IUPAC name of 1-[(1-amino-3-pyrrol-1-ylpropan-2-yl)amino]-5,5,5-trifluoropent-3-en-2-one?
The IUPAC name of 1-[(1-amino-3-pyrrol-1-ylpropan-2-yl)amino]-5,5,5-trifluoropent-3-en-2-one (CID 67842886) is 1-[(1-amino-3-pyrrol-1-ylpropan-2-yl)amino]-5,5,5-trifluoropent-3-en-2-one.
What is the SMILES notation for 1-[(1-amino-3-pyrrol-1-ylpropan-2-yl)amino]-5,5,5-trifluoropent-3-en-2-one?
The canonical SMILES for 1-[(1-amino-3-pyrrol-1-ylpropan-2-yl)amino]-5,5,5-trifluoropent-3-en-2-one is NCC(Cn1cccc1)NCC(=O)C=CC(F)(F)F.
What is the InChIKey of 1-[(1-amino-3-pyrrol-1-ylpropan-2-yl)amino]-5,5,5-trifluoropent-3-en-2-one?
The InChIKey is OHEUVSGOLYLSMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O/c13-12(14,15)4-3-11(19)8-17-10(7-16)9-18-5-1-2-6-18/h1-6,10,17H,7-9,16H2.
What are the key properties of 1-[(1-amino-3-pyrrol-1-ylpropan-2-yl)amino]-5,5,5-trifluoropent-3-en-2-one?
1-[(1-amino-3-pyrrol-1-ylpropan-2-yl)amino]-5,5,5-trifluoropent-3-en-2-one has a molecular weight of 275.27 g/mol, XLogP of 1.09, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-amino-3-pyrrol-1-ylpropan-2-yl)amino]-5,5,5-trifluoropent-3-en-2-one is sourced from PubChem (CID 67842886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).