3-(4-fluorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]but-2-en-1-one;hydrochloride

C17H24ClFN2O — CID 126778619

IUPAC3-(4-fluorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]but-2-en-1-one;hydrochloride
SMILESCNCC1CCCN(C(=O)C=C(C)c2ccc(F)cc2)C1.Cl
InChIInChI=1S/C17H23FN2O.ClH/c1-13(15-5-7-16(18)8-6-15)10-17(21)20-9-3-4-14(12-20)11-19-2;/h5-8,10,14,19H,3-4,9,11-12H2,1-2H3;1H
InChIKeyUHVMPMVSZVTZBE-UHFFFAOYSA-N
MW326.84 g/mol
LogP3.11
Rot. Bonds4

About 3-(4-fluorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]but-2-en-1-one;hydrochloride

3-(4-fluorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]but-2-en-1-one;hydrochloride (PubChem CID 126778619) has the molecular formula C17H24ClFN2O and a molecular weight of 326.84 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]but-2-en-1-one;hydrochloride.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]but-2-en-1-one;hydrochloride
PubChem CID126778619
Molecular FormulaC17H24ClFN2O
Molecular Weight326.84 g/mol
Exact Mass326.16
IUPAC Name3-(4-fluorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]but-2-en-1-one;hydrochloride
SMILESCNCC1CCCN(C(=O)C=C(C)c2ccc(F)cc2)C1.Cl
InChIInChI=1S/C17H23FN2O.ClH/c1-13(15-5-7-16(18)8-6-15)10-17(21)20-9-3-4-14(12-20)11-19-2;/h5-8,10,14,19H,3-4,9,11-12H2,1-2H3;1H
InChIKeyUHVMPMVSZVTZBE-UHFFFAOYSA-N
XLogP3.11
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.84
LogP ≤ 53.11
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

(E)-3-(4-fluorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]but-2-en-1-one
CID 132969898
1-[3-(methylaminomethyl)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]but-2-en-1-one
CID 126795108
(4-fluorophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119397460
(E)-3-(4-methoxyphenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]but-2-en-1-one
CID 132969878
(4-fluorophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 63264042
(4-fluorophenyl)-[2-[(3S)-3-(methylaminomethyl)piperidine-1-carbonyl]phenyl]methanone
CID 124687008
3-(2-fluorophenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]but-2-en-1-one;hydrochloride
CID 126775432
(E)-3-(2-fluorophenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]but-2-en-1-one;hydrochloride
CID 132965539
[1-(4-fluorophenyl)cyclopentyl]-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119398088
[3-(methylaminomethyl)piperidin-1-yl]-(3,4,5-trifluorophenyl)methanone;hydrochloride
CID 119398801
3-(4-fluorophenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 119395905
3-(4-fluorophenyl)sulfanyl-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 119397977

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]but-2-en-1-one;hydrochloride?
The IUPAC name of 3-(4-fluorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]but-2-en-1-one;hydrochloride (CID 126778619) is 3-(4-fluorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]but-2-en-1-one;hydrochloride.
What is the SMILES notation for 3-(4-fluorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]but-2-en-1-one;hydrochloride?
The canonical SMILES for 3-(4-fluorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]but-2-en-1-one;hydrochloride is CNCC1CCCN(C(=O)C=C(C)c2ccc(F)cc2)C1.Cl.
What is the InChIKey of 3-(4-fluorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]but-2-en-1-one;hydrochloride?
The InChIKey is UHVMPMVSZVTZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O.ClH/c1-13(15-5-7-16(18)8-6-15)10-17(21)20-9-3-4-14(12-20)11-19-2;/h5-8,10,14,19H,3-4,9,11-12H2,1-2H3;1H.
What are the key properties of 3-(4-fluorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]but-2-en-1-one;hydrochloride?
3-(4-fluorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]but-2-en-1-one;hydrochloride has a molecular weight of 326.84 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]but-2-en-1-one;hydrochloride is sourced from PubChem (CID 126778619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).