4-[4-[3-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]butyl acetate

C17H22ClF3N2O2 — CID 59759747

IUPAC4-[4-[3-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]butyl acetate
SMILESCC(=O)OCCCCN1CCN(c2cccc(Cl)c2C(F)(F)F)CC1
InChIInChI=1S/C17H22ClF3N2O2/c1-13(24)25-12-3-2-7-22-8-10-23(11-9-22)15-6-4-5-14(18)16(15)17(19,20)21/h4-6H,2-3,7-12H2,1H3
InChIKeyRJFINONNQLTDMM-UHFFFAOYSA-N
MW378.82 g/mol
LogP3.82
Rot. Bonds6

About 4-[4-[3-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]butyl acetate

4-[4-[3-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]butyl acetate (PubChem CID 59759747) has the molecular formula C17H22ClF3N2O2 and a molecular weight of 378.82 g/mol. Its IUPAC name is 4-[4-[3-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]butyl acetate.

Molecular Properties

Compound Name4-[4-[3-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]butyl acetate
PubChem CID59759747
Molecular FormulaC17H22ClF3N2O2
Molecular Weight378.82 g/mol
Exact Mass378.13
IUPAC Name4-[4-[3-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]butyl acetate
SMILESCC(=O)OCCCCN1CCN(c2cccc(Cl)c2C(F)(F)F)CC1
InChIInChI=1S/C17H22ClF3N2O2/c1-13(24)25-12-3-2-7-22-8-10-23(11-9-22)15-6-4-5-14(18)16(15)17(19,20)21/h4-6H,2-3,7-12H2,1H3
InChIKeyRJFINONNQLTDMM-UHFFFAOYSA-N
XLogP3.82
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.82
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]butyl acetate?
The IUPAC name of 4-[4-[3-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]butyl acetate (CID 59759747) is 4-[4-[3-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]butyl acetate.
What is the SMILES notation for 4-[4-[3-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]butyl acetate?
The canonical SMILES for 4-[4-[3-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]butyl acetate is CC(=O)OCCCCN1CCN(c2cccc(Cl)c2C(F)(F)F)CC1.
What is the InChIKey of 4-[4-[3-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]butyl acetate?
The InChIKey is RJFINONNQLTDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClF3N2O2/c1-13(24)25-12-3-2-7-22-8-10-23(11-9-22)15-6-4-5-14(18)16(15)17(19,20)21/h4-6H,2-3,7-12H2,1H3.
What are the key properties of 4-[4-[3-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]butyl acetate?
4-[4-[3-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]butyl acetate has a molecular weight of 378.82 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]butyl acetate is sourced from PubChem (CID 59759747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).