3-(2-fluorophenyl)-1-piperazin-1-ylbutan-1-one;hydrochloride

C14H20ClFN2O — CID 119403904

IUPAC3-(2-fluorophenyl)-1-piperazin-1-ylbutan-1-one;hydrochloride
SMILESCC(CC(=O)N1CCNCC1)c1ccccc1F.Cl
InChIInChI=1S/C14H19FN2O.ClH/c1-11(12-4-2-3-5-13(12)15)10-14(18)17-8-6-16-7-9-17;/h2-5,11,16H,6-10H2,1H3;1H
InChIKeyMMIZSEYBWQMTTG-UHFFFAOYSA-N
MW286.78 g/mol
LogP2.17
Rot. Bonds3

About 3-(2-fluorophenyl)-1-piperazin-1-ylbutan-1-one;hydrochloride

3-(2-fluorophenyl)-1-piperazin-1-ylbutan-1-one;hydrochloride (PubChem CID 119403904) has the molecular formula C14H20ClFN2O and a molecular weight of 286.78 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-1-piperazin-1-ylbutan-1-one;hydrochloride.

Molecular Properties

Compound Name3-(2-fluorophenyl)-1-piperazin-1-ylbutan-1-one;hydrochloride
PubChem CID119403904
Molecular FormulaC14H20ClFN2O
Molecular Weight286.78 g/mol
Exact Mass286.12
IUPAC Name3-(2-fluorophenyl)-1-piperazin-1-ylbutan-1-one;hydrochloride
SMILESCC(CC(=O)N1CCNCC1)c1ccccc1F.Cl
InChIInChI=1S/C14H19FN2O.ClH/c1-11(12-4-2-3-5-13(12)15)10-14(18)17-8-6-16-7-9-17;/h2-5,11,16H,6-10H2,1H3;1H
InChIKeyMMIZSEYBWQMTTG-UHFFFAOYSA-N
XLogP2.17
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.78
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-(2-fluorophenyl)-1-[(3S)-3-methylpiperazin-1-yl]butan-1-one
CID 124694280
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(2-fluorophenyl)butan-1-one;hydrochloride
CID 120658547
3-phenyl-1-piperazin-1-ylbutan-1-one;hydrochloride
CID 119401565
1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2-fluorophenyl)butan-1-one;hydrochloride
CID 119520970
1-[(3S)-3-(2-fluorophenyl)butanoyl]piperidine-4-carboxylic acid
CID 124688108
(3R)-3-(2-fluorophenyl)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]butan-1-one
CID 95348820
1-[3-(2-fluorophenyl)butanoyl]piperidine-4-carboxylic acid
CID 119166742
2-[1-(2-fluorophenyl)ethyl-methylamino]-1-piperazin-1-ylethanone
CID 61018397
3-[1-(2-fluorophenyl)ethyl-methylamino]-1-piperazin-1-ylpropan-1-one
CID 62977945
4-(2,3-difluorophenyl)-1-piperazin-1-ylpentan-1-one
CID 83925488
(3R)-3-(2-fluorophenyl)-1-[4-[(1R,2R)-2-hydroxycyclopentyl]piperazin-1-yl]butan-1-one
CID 124733179
4-(2-chloro-6-fluorophenyl)-3-methyl-1-piperazin-1-ylbutan-1-one
CID 83925251

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-1-piperazin-1-ylbutan-1-one;hydrochloride?
The IUPAC name of 3-(2-fluorophenyl)-1-piperazin-1-ylbutan-1-one;hydrochloride (CID 119403904) is 3-(2-fluorophenyl)-1-piperazin-1-ylbutan-1-one;hydrochloride.
What is the SMILES notation for 3-(2-fluorophenyl)-1-piperazin-1-ylbutan-1-one;hydrochloride?
The canonical SMILES for 3-(2-fluorophenyl)-1-piperazin-1-ylbutan-1-one;hydrochloride is CC(CC(=O)N1CCNCC1)c1ccccc1F.Cl.
What is the InChIKey of 3-(2-fluorophenyl)-1-piperazin-1-ylbutan-1-one;hydrochloride?
The InChIKey is MMIZSEYBWQMTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O.ClH/c1-11(12-4-2-3-5-13(12)15)10-14(18)17-8-6-16-7-9-17;/h2-5,11,16H,6-10H2,1H3;1H.
What are the key properties of 3-(2-fluorophenyl)-1-piperazin-1-ylbutan-1-one;hydrochloride?
3-(2-fluorophenyl)-1-piperazin-1-ylbutan-1-one;hydrochloride has a molecular weight of 286.78 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-1-piperazin-1-ylbutan-1-one;hydrochloride is sourced from PubChem (CID 119403904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).