1-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one

C15H20ClFN2O — CID 143462132

IUPAC1-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCN(c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C15H20ClFN2O/c1-15(2,3)14(20)19-8-6-18(7-9-19)13-5-4-11(16)10-12(13)17/h4-5,10H,6-9H2,1-3H3
InChIKeyXNZVILFUVSBSBJ-UHFFFAOYSA-N
MW298.79 g/mol
LogP3.17
Rot. Bonds1

About 1-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one

1-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 143462132) has the molecular formula C15H20ClFN2O and a molecular weight of 298.79 g/mol. Its IUPAC name is 1-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID143462132
Molecular FormulaC15H20ClFN2O
Molecular Weight298.79 g/mol
Exact Mass298.12
IUPAC Name1-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCN(c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C15H20ClFN2O/c1-15(2,3)14(20)19-8-6-18(7-9-19)13-5-4-11(16)10-12(13)17/h4-5,10H,6-9H2,1-3H3
InChIKeyXNZVILFUVSBSBJ-UHFFFAOYSA-N
XLogP3.17
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.79
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 24763454
1-[4-(4-amino-2-chlorophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 3165141
1-[4-(3,5-dichlorophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 113080329
1-[4-(4-chloro-2-methylphenyl)piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one
CID 143462130
2,5-dichloro-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]benzamide
CID 17050207
1-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 113078675
1-[4-(4-chloro-2-methylphenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one;1-phenylpiperazine
CID 143462133
1-[4-(2-fluoro-4-hydroxyphenyl)piperazin-1-yl]ethanone
CID 71307673
tert-butyl 6-(4-chloro-2-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 156503410
1-(4-chloro-2-fluorophenyl)piperidine-4-carboxylic acid
CID 156503762
3-chloro-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]benzamide
CID 17358559
1-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 133335378

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one (CID 143462132) is 1-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CCN(c2ccc(Cl)cc2F)CC1.
What is the InChIKey of 1-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is XNZVILFUVSBSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClFN2O/c1-15(2,3)14(20)19-8-6-18(7-9-19)13-5-4-11(16)10-12(13)17/h4-5,10H,6-9H2,1-3H3.
What are the key properties of 1-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one?
1-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 298.79 g/mol, XLogP of 3.17, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 143462132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).