(E)-3-(4-fluorophenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one

C15H18FNO — CID 5342173

IUPAC(E)-3-(4-fluorophenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one
SMILESCC1CCCCN1C(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C15H18FNO/c1-12-4-2-3-11-17(12)15(18)10-7-13-5-8-14(16)9-6-13/h5-10,12H,2-4,11H2,1H3/b10-7+
InChIKeyUIMAWPSUTFCVGO-JXMROGBWSA-N
MW247.31 g/mol
LogP3.24
Rot. Bonds2

About (E)-3-(4-fluorophenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one

(E)-3-(4-fluorophenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one (PubChem CID 5342173) has the molecular formula C15H18FNO and a molecular weight of 247.31 g/mol. Its IUPAC name is (E)-3-(4-fluorophenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-fluorophenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one
PubChem CID5342173
Molecular FormulaC15H18FNO
Molecular Weight247.31 g/mol
Exact Mass247.14
IUPAC Name(E)-3-(4-fluorophenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one
SMILESCC1CCCCN1C(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C15H18FNO/c1-12-4-2-3-11-17(12)15(18)10-7-13-5-8-14(16)9-6-13/h5-10,12H,2-4,11H2,1H3/b10-7+
InChIKeyUIMAWPSUTFCVGO-JXMROGBWSA-N
XLogP3.24
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.31
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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)-3-(4-fluorophenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-fluorophenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one (CID 5342173) is (E)-3-(4-fluorophenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-fluorophenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-fluorophenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one is CC1CCCCN1C(=O)/C=C/c1ccc(F)cc1.
What is the InChIKey of (E)-3-(4-fluorophenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one?
The InChIKey is UIMAWPSUTFCVGO-JXMROGBWSA-N. The full InChI is InChI=1S/C15H18FNO/c1-12-4-2-3-11-17(12)15(18)10-7-13-5-8-14(16)9-6-13/h5-10,12H,2-4,11H2,1H3/b10-7+.
What are the key properties of (E)-3-(4-fluorophenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one?
(E)-3-(4-fluorophenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one has a molecular weight of 247.31 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluorophenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 5342173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).