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

C13H14ClF3N2O — CID 19323616

IUPAC1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCN(Cc2cccc(Cl)c2)CC1)C(F)(F)F
InChIInChI=1S/C13H14ClF3N2O/c14-11-3-1-2-10(8-11)9-18-4-6-19(7-5-18)12(20)13(15,16)17/h1-3,8H,4-7,9H2
InChIKeyMQUWLXDDLYFCSS-UHFFFAOYSA-N
MW306.71 g/mol
LogP2.55
Rot. Bonds2

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

1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 19323616) has the molecular formula C13H14ClF3N2O and a molecular weight of 306.71 g/mol. Its IUPAC name is 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone
PubChem CID19323616
Molecular FormulaC13H14ClF3N2O
Molecular Weight306.71 g/mol
Exact Mass306.07
IUPAC Name1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCN(Cc2cccc(Cl)c2)CC1)C(F)(F)F
InChIInChI=1S/C13H14ClF3N2O/c14-11-3-1-2-10(8-11)9-18-4-6-19(7-5-18)12(20)13(15,16)17/h1-3,8H,4-7,9H2
InChIKeyMQUWLXDDLYFCSS-UHFFFAOYSA-N
XLogP2.55
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.71
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,2,2-trifluoro-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 19329601
2-amino-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one;dihydrochloride
CID 119832630
1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone
CID 19295103
[3-[[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]phenyl] 2,2,2-trifluoroacetate
CID 91749995
methyl 4-[(3-chlorophenyl)methyl]piperazine-1-carboxylate
CID 110399100
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
CID 19514902
1-[(3-chlorophenyl)methyl]-4-[(4-chlorophenyl)methyl]piperazine;oxalic acid
CID 2874542
N-(4-chlorophenyl)-4-[(3-chlorophenyl)methyl]piperazine-1-carboxamide
CID 19293524
(5-bromo-2-fluorophenyl)-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 8642632
1-[(3-chlorophenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine
CID 3133648
1-[(3-chlorophenyl)methyl]-4-methylpiperazine;oxalic acid
CID 45156065
4-amino-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride
CID 119832689

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone (CID 19323616) is 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone is O=C(N1CCN(Cc2cccc(Cl)c2)CC1)C(F)(F)F.
What is the InChIKey of 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is MQUWLXDDLYFCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF3N2O/c14-11-3-1-2-10(8-11)9-18-4-6-19(7-5-18)12(20)13(15,16)17/h1-3,8H,4-7,9H2.
What are the key properties of 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone?
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 306.71 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 19323616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).