4-[4-chloro-3-(trifluoromethyl)phenyl]piperazine-1-carbonitrile

C12H11ClF3N3 — CID 71417524

IUPAC4-[4-chloro-3-(trifluoromethyl)phenyl]piperazine-1-carbonitrile
SMILESN#CN1CCN(c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C12H11ClF3N3/c13-11-2-1-9(7-10(11)12(14,15)16)19-5-3-18(8-17)4-6-19/h1-2,7H,3-6H2
InChIKeyCXCDBMXNSBKGOD-UHFFFAOYSA-N
MW289.69 g/mol
LogP2.96
Rot. Bonds1

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

4-[4-chloro-3-(trifluoromethyl)phenyl]piperazine-1-carbonitrile (PubChem CID 71417524) has the molecular formula C12H11ClF3N3 and a molecular weight of 289.69 g/mol. Its IUPAC name is 4-[4-chloro-3-(trifluoromethyl)phenyl]piperazine-1-carbonitrile.

Molecular Properties

Compound Name4-[4-chloro-3-(trifluoromethyl)phenyl]piperazine-1-carbonitrile
PubChem CID71417524
Molecular FormulaC12H11ClF3N3
Molecular Weight289.69 g/mol
Exact Mass289.06
IUPAC Name4-[4-chloro-3-(trifluoromethyl)phenyl]piperazine-1-carbonitrile
SMILESN#CN1CCN(c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C12H11ClF3N3/c13-11-2-1-9(7-10(11)12(14,15)16)19-5-3-18(8-17)4-6-19/h1-2,7H,3-6H2
InChIKeyCXCDBMXNSBKGOD-UHFFFAOYSA-N
XLogP2.96
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.69
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-3-(trifluoromethyl)phenyl]piperazine-1-carbonitrile?
The IUPAC name of 4-[4-chloro-3-(trifluoromethyl)phenyl]piperazine-1-carbonitrile (CID 71417524) is 4-[4-chloro-3-(trifluoromethyl)phenyl]piperazine-1-carbonitrile.
What is the SMILES notation for 4-[4-chloro-3-(trifluoromethyl)phenyl]piperazine-1-carbonitrile?
The canonical SMILES for 4-[4-chloro-3-(trifluoromethyl)phenyl]piperazine-1-carbonitrile is N#CN1CCN(c2ccc(Cl)c(C(F)(F)F)c2)CC1.
What is the InChIKey of 4-[4-chloro-3-(trifluoromethyl)phenyl]piperazine-1-carbonitrile?
The InChIKey is CXCDBMXNSBKGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF3N3/c13-11-2-1-9(7-10(11)12(14,15)16)19-5-3-18(8-17)4-6-19/h1-2,7H,3-6H2.
What are the key properties of 4-[4-chloro-3-(trifluoromethyl)phenyl]piperazine-1-carbonitrile?
4-[4-chloro-3-(trifluoromethyl)phenyl]piperazine-1-carbonitrile has a molecular weight of 289.69 g/mol, XLogP of 2.96, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-3-(trifluoromethyl)phenyl]piperazine-1-carbonitrile is sourced from PubChem (CID 71417524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).