1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one

C14H16ClF3N2O — CID 113080051

IUPAC1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C14H16ClF3N2O/c1-2-13(21)20-7-5-19(6-8-20)10-3-4-12(15)11(9-10)14(16,17)18/h3-4,9H,2,5-8H2,1H3
InChIKeyVSZOSOMOPCGEOF-UHFFFAOYSA-N
MW320.74 g/mol
LogP3.42
Rot. Bonds2

About 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one

1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one (PubChem CID 113080051) has the molecular formula C14H16ClF3N2O and a molecular weight of 320.74 g/mol. Its IUPAC name is 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
PubChem CID113080051
Molecular FormulaC14H16ClF3N2O
Molecular Weight320.74 g/mol
Exact Mass320.09
IUPAC Name1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C14H16ClF3N2O/c1-2-13(21)20-7-5-19(6-8-20)10-3-4-12(15)11(9-10)14(16,17)18/h3-4,9H,2,5-8H2,1H3
InChIKeyVSZOSOMOPCGEOF-UHFFFAOYSA-N
XLogP3.42
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.74
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-chloro-3-(trifluoromethyl)phenyl]aziridine
CID 134445527
1-[4-(4-chloro-3-hydroxyphenyl)piperazin-1-yl]propan-1-one
CID 143061636
1-(4-butan-2-ylpiperazin-1-yl)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 57442914
[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-cyclohexylmethanone
CID 113080057
2-chloro-1-[4-(4-chloro-3-ethylphenyl)piperazin-1-yl]ethanone
CID 91465258
1-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 133285407
4-[4-chloro-3-(trifluoromethyl)phenyl]-N-(5-methyl-1,2-oxazol-3-yl)piperazine-1-carboxamide
CID 113114763
1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 3659016
2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 143820551
4-[4-chloro-3-(trifluoromethyl)phenyl]piperazine-1-carbonitrile
CID 71417524
2-[4-[4-chloro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone
CID 58118347
1-[4-(3,4-dichlorophenyl)piperazin-1-yl]pentan-1-one
CID 17217206

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one (CID 113080051) is 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one is CCC(=O)N1CCN(c2ccc(Cl)c(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one?
The InChIKey is VSZOSOMOPCGEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF3N2O/c1-2-13(21)20-7-5-19(6-8-20)10-3-4-12(15)11(9-10)14(16,17)18/h3-4,9H,2,5-8H2,1H3.
What are the key properties of 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one?
1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one has a molecular weight of 320.74 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 113080051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).