1-(2-chloroethyl)-4-[4-(trifluoromethyl)phenyl]piperazine

C13H16ClF3N2 — CID 63392477

IUPAC1-(2-chloroethyl)-4-[4-(trifluoromethyl)phenyl]piperazine
SMILESFC(F)(F)c1ccc(N2CCN(CCCl)CC2)cc1
InChIInChI=1S/C13H16ClF3N2/c14-5-6-18-7-9-19(10-8-18)12-3-1-11(2-4-12)13(15,16)17/h1-4H,5-10H2
InChIKeyNBRVIRKQOGVXSU-UHFFFAOYSA-N
MW292.73 g/mol
LogP3.07
Rot. Bonds3

About 1-(2-chloroethyl)-4-[4-(trifluoromethyl)phenyl]piperazine

1-(2-chloroethyl)-4-[4-(trifluoromethyl)phenyl]piperazine (PubChem CID 63392477) has the molecular formula C13H16ClF3N2 and a molecular weight of 292.73 g/mol. Its IUPAC name is 1-(2-chloroethyl)-4-[4-(trifluoromethyl)phenyl]piperazine.

Molecular Properties

Compound Name1-(2-chloroethyl)-4-[4-(trifluoromethyl)phenyl]piperazine
PubChem CID63392477
Molecular FormulaC13H16ClF3N2
Molecular Weight292.73 g/mol
Exact Mass292.10
IUPAC Name1-(2-chloroethyl)-4-[4-(trifluoromethyl)phenyl]piperazine
SMILESFC(F)(F)c1ccc(N2CCN(CCCl)CC2)cc1
InChIInChI=1S/C13H16ClF3N2/c14-5-6-18-7-9-19(10-8-18)12-3-1-11(2-4-12)13(15,16)17/h1-4H,5-10H2
InChIKeyNBRVIRKQOGVXSU-UHFFFAOYSA-N
XLogP3.07
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.73
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine
CID 63386669
1-(2-chloroethyl)-4-(4-chlorophenyl)piperazine;dihydrochloride
CID 11461707
[4-(2-chloroethyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 63395121
2-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]isoindole-1,3-dione
CID 69480980
[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methylphosphonic acid
CID 162536662
N-carbamoyl-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 75431410
1-(4-benzylphenyl)-4-(2-chloroethyl)piperazine
CID 4741784
2-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]acetic acid
CID 62823600
1-[4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenyl]propan-1-one
CID 100934736
3-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]aniline
CID 135127202
N-ethyl-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 165433778
3,3-dimethyl-5-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]oxolan-2-one
CID 118947329

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-4-[4-(trifluoromethyl)phenyl]piperazine?
The IUPAC name of 1-(2-chloroethyl)-4-[4-(trifluoromethyl)phenyl]piperazine (CID 63392477) is 1-(2-chloroethyl)-4-[4-(trifluoromethyl)phenyl]piperazine.
What is the SMILES notation for 1-(2-chloroethyl)-4-[4-(trifluoromethyl)phenyl]piperazine?
The canonical SMILES for 1-(2-chloroethyl)-4-[4-(trifluoromethyl)phenyl]piperazine is FC(F)(F)c1ccc(N2CCN(CCCl)CC2)cc1.
What is the InChIKey of 1-(2-chloroethyl)-4-[4-(trifluoromethyl)phenyl]piperazine?
The InChIKey is NBRVIRKQOGVXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF3N2/c14-5-6-18-7-9-19(10-8-18)12-3-1-11(2-4-12)13(15,16)17/h1-4H,5-10H2.
What are the key properties of 1-(2-chloroethyl)-4-[4-(trifluoromethyl)phenyl]piperazine?
1-(2-chloroethyl)-4-[4-(trifluoromethyl)phenyl]piperazine has a molecular weight of 292.73 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-4-[4-(trifluoromethyl)phenyl]piperazine is sourced from PubChem (CID 63392477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).