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

C14H18ClF3N2 — CID 63386669

IUPAC1-(2-chloroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine
SMILESFC(F)(F)c1ccc(CN2CCN(CCCl)CC2)cc1
InChIInChI=1S/C14H18ClF3N2/c15-5-6-19-7-9-20(10-8-19)11-12-1-3-13(4-2-12)14(16,17)18/h1-4H,5-11H2
InChIKeyJVHSLZZNMVICSV-UHFFFAOYSA-N
MW306.76 g/mol
LogP3.06
Rot. Bonds4

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

1-(2-chloroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine (PubChem CID 63386669) has the molecular formula C14H18ClF3N2 and a molecular weight of 306.76 g/mol. Its IUPAC name is 1-(2-chloroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine.

Molecular Properties

Compound Name1-(2-chloroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine
PubChem CID63386669
Molecular FormulaC14H18ClF3N2
Molecular Weight306.76 g/mol
Exact Mass306.11
IUPAC Name1-(2-chloroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine
SMILESFC(F)(F)c1ccc(CN2CCN(CCCl)CC2)cc1
InChIInChI=1S/C14H18ClF3N2/c15-5-6-19-7-9-20(10-8-19)11-12-1-3-13(4-2-12)14(16,17)18/h1-4H,5-11H2
InChIKeyJVHSLZZNMVICSV-UHFFFAOYSA-N
XLogP3.06
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.76
LogP ≤ 53.06
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]piperazine
CID 63392477
1-(2-chloroethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 63387970
1-(2-chloroethyl)-4-[(4-ethylphenyl)methyl]piperazine
CID 63386568
[4-(2-chloroethyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 63395121
1-(furan-2-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine
CID 771867
1-(2-chloroethyl)-4-[(4-propan-2-ylphenyl)methyl]piperazine
CID 55183481
[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanamine
CID 55209715
4-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-ol
CID 80702504
2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole
CID 141472105
1-[(E)-3-phenylprop-2-enyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine
CID 1067952
1-[(2-methoxyphenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine
CID 1351397
1-pyridin-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine
CID 763101

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine?
The IUPAC name of 1-(2-chloroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine (CID 63386669) is 1-(2-chloroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine.
What is the SMILES notation for 1-(2-chloroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine?
The canonical SMILES for 1-(2-chloroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine is FC(F)(F)c1ccc(CN2CCN(CCCl)CC2)cc1.
What is the InChIKey of 1-(2-chloroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine?
The InChIKey is JVHSLZZNMVICSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClF3N2/c15-5-6-19-7-9-20(10-8-19)11-12-1-3-13(4-2-12)14(16,17)18/h1-4H,5-11H2.
What are the key properties of 1-(2-chloroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine?
1-(2-chloroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine has a molecular weight of 306.76 g/mol, XLogP of 3.06, 4 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]methyl]piperazine is sourced from PubChem (CID 63386669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).