1-(3-chloropropyl)-4-[3-(trifluoromethyl)phenyl]piperazine

C14H18ClF3N2 — CID 3060362

IUPAC1-(3-chloropropyl)-4-[3-(trifluoromethyl)phenyl]piperazine
SMILESFC(F)(F)c1cccc(N2CCN(CCCCl)CC2)c1
InChIInChI=1S/C14H18ClF3N2/c15-5-2-6-19-7-9-20(10-8-19)13-4-1-3-12(11-13)14(16,17)18/h1,3-4,11H,2,5-10H2
InChIKeyJVWMYMOCTWRQCO-UHFFFAOYSA-N
MW306.76 g/mol
LogP3.46
Rot. Bonds4

About 1-(3-chloropropyl)-4-[3-(trifluoromethyl)phenyl]piperazine

1-(3-chloropropyl)-4-[3-(trifluoromethyl)phenyl]piperazine (PubChem CID 3060362) has the molecular formula C14H18ClF3N2 and a molecular weight of 306.76 g/mol. Its IUPAC name is 1-(3-chloropropyl)-4-[3-(trifluoromethyl)phenyl]piperazine.

Molecular Properties

Compound Name1-(3-chloropropyl)-4-[3-(trifluoromethyl)phenyl]piperazine
PubChem CID3060362
Molecular FormulaC14H18ClF3N2
Molecular Weight306.76 g/mol
Exact Mass306.11
IUPAC Name1-(3-chloropropyl)-4-[3-(trifluoromethyl)phenyl]piperazine
SMILESFC(F)(F)c1cccc(N2CCN(CCCCl)CC2)c1
InChIInChI=1S/C14H18ClF3N2/c15-5-2-6-19-7-9-20(10-8-19)13-4-1-3-12(11-13)14(16,17)18/h1,3-4,11H,2,5-10H2
InChIKeyJVWMYMOCTWRQCO-UHFFFAOYSA-N
XLogP3.46
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 ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloropropyl)-4-[3-(trifluoromethyl)phenyl]piperazine?
The IUPAC name of 1-(3-chloropropyl)-4-[3-(trifluoromethyl)phenyl]piperazine (CID 3060362) is 1-(3-chloropropyl)-4-[3-(trifluoromethyl)phenyl]piperazine.
What is the SMILES notation for 1-(3-chloropropyl)-4-[3-(trifluoromethyl)phenyl]piperazine?
The canonical SMILES for 1-(3-chloropropyl)-4-[3-(trifluoromethyl)phenyl]piperazine is FC(F)(F)c1cccc(N2CCN(CCCCl)CC2)c1.
What is the InChIKey of 1-(3-chloropropyl)-4-[3-(trifluoromethyl)phenyl]piperazine?
The InChIKey is JVWMYMOCTWRQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClF3N2/c15-5-2-6-19-7-9-20(10-8-19)13-4-1-3-12(11-13)14(16,17)18/h1,3-4,11H,2,5-10H2.
What are the key properties of 1-(3-chloropropyl)-4-[3-(trifluoromethyl)phenyl]piperazine?
1-(3-chloropropyl)-4-[3-(trifluoromethyl)phenyl]piperazine has a molecular weight of 306.76 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropropyl)-4-[3-(trifluoromethyl)phenyl]piperazine is sourced from PubChem (CID 3060362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).