(E)-1-[2-(hydroxymethyl)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

C16H18F3NO2 — CID 15085654

IUPAC(E)-1-[2-(hydroxymethyl)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(C(F)(F)F)cc1)N1CCCCC1CO
InChIInChI=1S/C16H18F3NO2/c17-16(18,19)13-7-4-12(5-8-13)6-9-15(22)20-10-2-1-3-14(20)11-21/h4-9,14,21H,1-3,10-11H2/b9-6+
InChIKeyGFPQGIIDSYITBJ-RMKNXTFCSA-N
MW313.32 g/mol
LogP3.09
Rot. Bonds3

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

(E)-1-[2-(hydroxymethyl)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 15085654) has the molecular formula C16H18F3NO2 and a molecular weight of 313.32 g/mol. Its IUPAC name is (E)-1-[2-(hydroxymethyl)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-(hydroxymethyl)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID15085654
Molecular FormulaC16H18F3NO2
Molecular Weight313.32 g/mol
Exact Mass313.13
IUPAC Name(E)-1-[2-(hydroxymethyl)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(C(F)(F)F)cc1)N1CCCCC1CO
InChIInChI=1S/C16H18F3NO2/c17-16(18,19)13-7-4-12(5-8-13)6-9-15(22)20-10-2-1-3-14(20)11-21/h4-9,14,21H,1-3,10-11H2/b9-6+
InChIKeyGFPQGIIDSYITBJ-RMKNXTFCSA-N
XLogP3.09
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 53.09
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-[2-(hydroxymethyl)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-[2-(hydroxymethyl)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 15085654) is (E)-1-[2-(hydroxymethyl)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[2-(hydroxymethyl)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[2-(hydroxymethyl)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is O=C(/C=C/c1ccc(C(F)(F)F)cc1)N1CCCCC1CO.
What is the InChIKey of (E)-1-[2-(hydroxymethyl)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is GFPQGIIDSYITBJ-RMKNXTFCSA-N. The full InChI is InChI=1S/C16H18F3NO2/c17-16(18,19)13-7-4-12(5-8-13)6-9-15(22)20-10-2-1-3-14(20)11-21/h4-9,14,21H,1-3,10-11H2/b9-6+.
What are the key properties of (E)-1-[2-(hydroxymethyl)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
(E)-1-[2-(hydroxymethyl)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 313.32 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-(hydroxymethyl)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 15085654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).