3-(2-fluorophenyl)-1-(2-methylpiperazin-1-yl)prop-2-en-1-one

C14H17FN2O — CID 126790047

IUPAC3-(2-fluorophenyl)-1-(2-methylpiperazin-1-yl)prop-2-en-1-one
SMILESCC1CNCCN1C(=O)C=Cc1ccccc1F
InChIInChI=1S/C14H17FN2O/c1-11-10-16-8-9-17(11)14(18)7-6-12-4-2-3-5-13(12)15/h2-7,11,16H,8-10H2,1H3
InChIKeyJYEQFNVUZGUDIU-UHFFFAOYSA-N
MW248.30 g/mol
LogP1.66
Rot. Bonds2

About 3-(2-fluorophenyl)-1-(2-methylpiperazin-1-yl)prop-2-en-1-one

3-(2-fluorophenyl)-1-(2-methylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 126790047) has the molecular formula C14H17FN2O and a molecular weight of 248.30 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-1-(2-methylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(2-fluorophenyl)-1-(2-methylpiperazin-1-yl)prop-2-en-1-one
PubChem CID126790047
Molecular FormulaC14H17FN2O
Molecular Weight248.30 g/mol
Exact Mass248.13
IUPAC Name3-(2-fluorophenyl)-1-(2-methylpiperazin-1-yl)prop-2-en-1-one
SMILESCC1CNCCN1C(=O)C=Cc1ccccc1F
InChIInChI=1S/C14H17FN2O/c1-11-10-16-8-9-17(11)14(18)7-6-12-4-2-3-5-13(12)15/h2-7,11,16H,8-10H2,1H3
InChIKeyJYEQFNVUZGUDIU-UHFFFAOYSA-N
XLogP1.66
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 51.66
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

3-(2-chlorophenyl)-1-(2-methylpiperazin-1-yl)prop-2-en-1-one
CID 126771870
(E)-3-(4-chlorophenyl)-1-[(2R)-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 82704903
(E)-1-(2-methylpiperazin-1-yl)-3-quinolin-2-ylprop-2-en-1-one
CID 129009156
(E)-1-[(2S)-2-methylpiperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 82705198
4-[3-(2-fluorophenyl)prop-2-enoyl]-3-methylpiperazine-2,6-dione
CID 77111734
(2-fluorophenyl)-(2-methyl-1,4-diazepan-1-yl)methanone
CID 82243404
3-(2-fluorophenyl)-1-(2-methylpiperazin-1-yl)propan-1-one
CID 82297474
(2S)-1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 92919828
(3-fluorophenyl)-(2-methylpiperazin-1-yl)methanone
CID 62672072
1-[3-(2-fluorophenyl)prop-2-enoyl]-N-methylpiperidine-2-carboxamide
CID 71897283
(3-fluorophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone;hydrochloride
CID 68757495
(3R)-4-[(E)-3-(2-fluorophenyl)prop-2-enoyl]morpholine-3-carboxylic acid
CID 124513575

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-1-(2-methylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of 3-(2-fluorophenyl)-1-(2-methylpiperazin-1-yl)prop-2-en-1-one (CID 126790047) is 3-(2-fluorophenyl)-1-(2-methylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(2-fluorophenyl)-1-(2-methylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for 3-(2-fluorophenyl)-1-(2-methylpiperazin-1-yl)prop-2-en-1-one is CC1CNCCN1C(=O)C=Cc1ccccc1F.
What is the InChIKey of 3-(2-fluorophenyl)-1-(2-methylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is JYEQFNVUZGUDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O/c1-11-10-16-8-9-17(11)14(18)7-6-12-4-2-3-5-13(12)15/h2-7,11,16H,8-10H2,1H3.
What are the key properties of 3-(2-fluorophenyl)-1-(2-methylpiperazin-1-yl)prop-2-en-1-one?
3-(2-fluorophenyl)-1-(2-methylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 248.30 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-1-(2-methylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 126790047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).