1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone

C13H13Cl2F3N2O — CID 19295103

IUPAC1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1)C(F)(F)F
InChIInChI=1S/C13H13Cl2F3N2O/c14-10-2-1-9(7-11(10)15)8-19-3-5-20(6-4-19)12(21)13(16,17)18/h1-2,7H,3-6,8H2
InChIKeyYAFGIORUBZHSFX-UHFFFAOYSA-N
MW341.16 g/mol
LogP3.20
Rot. Bonds2

About 1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone

1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 19295103) has the molecular formula C13H13Cl2F3N2O and a molecular weight of 341.16 g/mol. Its IUPAC name is 1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone
PubChem CID19295103
Molecular FormulaC13H13Cl2F3N2O
Molecular Weight341.16 g/mol
Exact Mass340.04
IUPAC Name1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1)C(F)(F)F
InChIInChI=1S/C13H13Cl2F3N2O/c14-10-2-1-9(7-11(10)15)8-19-3-5-20(6-4-19)12(21)13(16,17)18/h1-2,7H,3-6,8H2
InChIKeyYAFGIORUBZHSFX-UHFFFAOYSA-N
XLogP3.20
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.16
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone
CID 19323616
2,2,2-trifluoro-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 19329601
1-[4-[(3-chloro-4-methylphenyl)methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 129255637
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[(3,4-dichlorophenyl)methyl]piperazine-1-carboxamide
CID 17087722
1-[(3,4-dichlorophenyl)methyl]-4-[(4-fluorophenyl)methyl]piperazine
CID 22194716
(2,4-dichlorophenyl)-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19295205
[3-[[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]phenyl] 2,2,2-trifluoroacetate
CID 91749995
1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone
CID 62491432
4-[(4-chlorophenyl)methyl]-N-[(3,4-dichlorophenyl)methyl]piperazine-1-carboxamide
CID 52934262
4-[(3,4-dichlorophenyl)methyl]-N-(2,4-difluorophenyl)piperazine-1-carboxamide
CID 2957495
2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]ethanone
CID 19527642
(4-bromo-1-ethylpyrazol-3-yl)-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19279446

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone (CID 19295103) is 1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone is O=C(N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1)C(F)(F)F.
What is the InChIKey of 1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is YAFGIORUBZHSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2F3N2O/c14-10-2-1-9(7-11(10)15)8-19-3-5-20(6-4-19)12(21)13(16,17)18/h1-2,7H,3-6,8H2.
What are the key properties of 1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone?
1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 341.16 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 19295103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).