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

C10H15F3N2O — CID 165440044

IUPAC(E)-1-[3-amino-4-(trifluoromethyl)piperidin-1-yl]but-2-en-1-one
SMILESC/C=C/C(=O)N1CCC(C(F)(F)F)C(N)C1
InChIInChI=1S/C10H15F3N2O/c1-2-3-9(16)15-5-4-7(8(14)6-15)10(11,12)13/h2-3,7-8H,4-6,14H2,1H3/b3-2+
InChIKeySVGUWROCELPEGP-NSCUHMNNSA-N
MW236.24 g/mol
LogP1.30
Rot. Bonds1

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

(E)-1-[3-amino-4-(trifluoromethyl)piperidin-1-yl]but-2-en-1-one (PubChem CID 165440044) has the molecular formula C10H15F3N2O and a molecular weight of 236.24 g/mol. Its IUPAC name is (E)-1-[3-amino-4-(trifluoromethyl)piperidin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-amino-4-(trifluoromethyl)piperidin-1-yl]but-2-en-1-one
PubChem CID165440044
Molecular FormulaC10H15F3N2O
Molecular Weight236.24 g/mol
Exact Mass236.11
IUPAC Name(E)-1-[3-amino-4-(trifluoromethyl)piperidin-1-yl]but-2-en-1-one
SMILESC/C=C/C(=O)N1CCC(C(F)(F)F)C(N)C1
InChIInChI=1S/C10H15F3N2O/c1-2-3-9(16)15-5-4-7(8(14)6-15)10(11,12)13/h2-3,7-8H,4-6,14H2,1H3/b3-2+
InChIKeySVGUWROCELPEGP-NSCUHMNNSA-N
XLogP1.30
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.24
LogP ≤ 51.30
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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Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-amino-4-(trifluoromethyl)piperidin-1-yl]but-2-en-1-one?
The IUPAC name of (E)-1-[3-amino-4-(trifluoromethyl)piperidin-1-yl]but-2-en-1-one (CID 165440044) is (E)-1-[3-amino-4-(trifluoromethyl)piperidin-1-yl]but-2-en-1-one.
What is the SMILES notation for (E)-1-[3-amino-4-(trifluoromethyl)piperidin-1-yl]but-2-en-1-one?
The canonical SMILES for (E)-1-[3-amino-4-(trifluoromethyl)piperidin-1-yl]but-2-en-1-one is C/C=C/C(=O)N1CCC(C(F)(F)F)C(N)C1.
What is the InChIKey of (E)-1-[3-amino-4-(trifluoromethyl)piperidin-1-yl]but-2-en-1-one?
The InChIKey is SVGUWROCELPEGP-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H15F3N2O/c1-2-3-9(16)15-5-4-7(8(14)6-15)10(11,12)13/h2-3,7-8H,4-6,14H2,1H3/b3-2+.
What are the key properties of (E)-1-[3-amino-4-(trifluoromethyl)piperidin-1-yl]but-2-en-1-one?
(E)-1-[3-amino-4-(trifluoromethyl)piperidin-1-yl]but-2-en-1-one has a molecular weight of 236.24 g/mol, XLogP of 1.30, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-amino-4-(trifluoromethyl)piperidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 165440044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).