4-bromo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzonitrile

C13H13BrF3N3 — CID 114901815

IUPAC4-bromo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(Br)cc1N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C13H13BrF3N3/c14-11-2-1-10(8-18)12(7-11)20-5-3-19(4-6-20)9-13(15,16)17/h1-2,7H,3-6,9H2
InChIKeyUPSYQGHCQFWVSV-UHFFFAOYSA-N
MW348.17 g/mol
LogP3.01
Rot. Bonds2

About 4-bromo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzonitrile

4-bromo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzonitrile (PubChem CID 114901815) has the molecular formula C13H13BrF3N3 and a molecular weight of 348.17 g/mol. Its IUPAC name is 4-bromo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-bromo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzonitrile
PubChem CID114901815
Molecular FormulaC13H13BrF3N3
Molecular Weight348.17 g/mol
Exact Mass347.02
IUPAC Name4-bromo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(Br)cc1N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C13H13BrF3N3/c14-11-2-1-10(8-18)12(7-11)20-5-3-19(4-6-20)9-13(15,16)17/h1-2,7H,3-6,9H2
InChIKeyUPSYQGHCQFWVSV-UHFFFAOYSA-N
XLogP3.01
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.17
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzonitrile?
The IUPAC name of 4-bromo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzonitrile (CID 114901815) is 4-bromo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 4-bromo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 4-bromo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzonitrile is N#Cc1ccc(Br)cc1N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 4-bromo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzonitrile?
The InChIKey is UPSYQGHCQFWVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF3N3/c14-11-2-1-10(8-18)12(7-11)20-5-3-19(4-6-20)9-13(15,16)17/h1-2,7H,3-6,9H2.
What are the key properties of 4-bromo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzonitrile?
4-bromo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzonitrile has a molecular weight of 348.17 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 114901815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).