1-[3-amino-4-(trifluoromethyl)piperidin-1-yl]prop-2-en-1-one

C9H13F3N2O — CID 165440045

IUPAC1-[3-amino-4-(trifluoromethyl)piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(C(F)(F)F)C(N)C1
InChIInChI=1S/C9H13F3N2O/c1-2-8(15)14-4-3-6(7(13)5-14)9(10,11)12/h2,6-7H,1,3-5,13H2
InChIKeyKJQQGHBKCVJBMG-UHFFFAOYSA-N
MW222.21 g/mol
LogP0.91
Rot. Bonds1

About 1-[3-amino-4-(trifluoromethyl)piperidin-1-yl]prop-2-en-1-one

1-[3-amino-4-(trifluoromethyl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 165440045) has the molecular formula C9H13F3N2O and a molecular weight of 222.21 g/mol. Its IUPAC name is 1-[3-amino-4-(trifluoromethyl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-amino-4-(trifluoromethyl)piperidin-1-yl]prop-2-en-1-one
PubChem CID165440045
Molecular FormulaC9H13F3N2O
Molecular Weight222.21 g/mol
Exact Mass222.10
IUPAC Name1-[3-amino-4-(trifluoromethyl)piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(C(F)(F)F)C(N)C1
InChIInChI=1S/C9H13F3N2O/c1-2-8(15)14-4-3-6(7(13)5-14)9(10,11)12/h2,6-7H,1,3-5,13H2
InChIKeyKJQQGHBKCVJBMG-UHFFFAOYSA-N
XLogP0.91
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-Aminopiperidin-1-yl)-2-fluoroprop-2-en-1-one
CID 118426230
1-[3-(Difluoromethyl)piperazin-1-yl]prop-2-en-1-one
CID 148667503
1-[(2S,4S,5S)-5-amino-4-fluoro-2-methylpiperidin-1-yl]prop-2-en-1-one
CID 170117100
1-[(2R,4R,5R)-5-amino-4-fluoro-2-methylpiperidin-1-yl]prop-2-en-1-one
CID 170117101
1-[(3R)-3-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one
CID 175796529
1-[(3R)-3-(trifluoromethyl)-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
CID 176081172
1-[(3S)-3-(trifluoromethyl)-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
CID 176081188
N-[(3R,4R)-4-methylpiperidin-3-yl]prop-2-enamide;2,2,2-trifluoroacetic acid
CID 176140860
1-[(2R)-4-amino-2-(difluoromethyl)piperidin-1-yl]prop-2-en-1-one
CID 176981800
1-[(2S)-4-amino-2-(difluoromethyl)piperidin-1-yl]prop-2-en-1-one
CID 176981924
1-[4-Amino-2-(difluoromethyl)piperidin-1-yl]prop-2-en-1-one
CID 176982001
[[(3R,4R)-4-methylpiperidin-3-yl]-prop-2-enoylamino] 2,2,2-trifluoroacetate
CID 178598610

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-4-(trifluoromethyl)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-amino-4-(trifluoromethyl)piperidin-1-yl]prop-2-en-1-one (CID 165440045) is 1-[3-amino-4-(trifluoromethyl)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-amino-4-(trifluoromethyl)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-amino-4-(trifluoromethyl)piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(C(F)(F)F)C(N)C1.
What is the InChIKey of 1-[3-amino-4-(trifluoromethyl)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is KJQQGHBKCVJBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O/c1-2-8(15)14-4-3-6(7(13)5-14)9(10,11)12/h2,6-7H,1,3-5,13H2.
What are the key properties of 1-[3-amino-4-(trifluoromethyl)piperidin-1-yl]prop-2-en-1-one?
1-[3-amino-4-(trifluoromethyl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 222.21 g/mol, XLogP of 0.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-4-(trifluoromethyl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 165440045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).