2-(4-bromo-3-fluorophenyl)-2-piperazin-1-ylacetonitrile

C12H13BrFN3 — CID 81436966

IUPAC2-(4-bromo-3-fluorophenyl)-2-piperazin-1-ylacetonitrile
SMILESN#CC(c1ccc(Br)c(F)c1)N1CCNCC1
InChIInChI=1S/C12H13BrFN3/c13-10-2-1-9(7-11(10)14)12(8-15)17-5-3-16-4-6-17/h1-2,7,12,16H,3-6H2
InChIKeyACUNPXHBUOWZGN-UHFFFAOYSA-N
MW298.16 g/mol
LogP2.06
Rot. Bonds2

About 2-(4-bromo-3-fluorophenyl)-2-piperazin-1-ylacetonitrile

2-(4-bromo-3-fluorophenyl)-2-piperazin-1-ylacetonitrile (PubChem CID 81436966) has the molecular formula C12H13BrFN3 and a molecular weight of 298.16 g/mol. Its IUPAC name is 2-(4-bromo-3-fluorophenyl)-2-piperazin-1-ylacetonitrile.

Molecular Properties

Compound Name2-(4-bromo-3-fluorophenyl)-2-piperazin-1-ylacetonitrile
PubChem CID81436966
Molecular FormulaC12H13BrFN3
Molecular Weight298.16 g/mol
Exact Mass297.03
IUPAC Name2-(4-bromo-3-fluorophenyl)-2-piperazin-1-ylacetonitrile
SMILESN#CC(c1ccc(Br)c(F)c1)N1CCNCC1
InChIInChI=1S/C12H13BrFN3/c13-10-2-1-9(7-11(10)14)12(8-15)17-5-3-16-4-6-17/h1-2,7,12,16H,3-6H2
InChIKeyACUNPXHBUOWZGN-UHFFFAOYSA-N
XLogP2.06
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.16
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,4-diazepan-1-yl)-2-(3,4-difluorophenyl)acetonitrile
CID 54889244
1-[(1S)-1-(4-bromo-3-fluorophenyl)-2,2-difluoroethyl]piperazine
CID 171287859
2-(1,4-diazepan-1-yl)-2-(3,4,5-trifluorophenyl)acetonitrile
CID 63077486
1-[(1R)-1-(4-bromo-3-fluorophenyl)-2,2-dimethylpropyl]piperazine
CID 171169028
1-[(1S)-1-(4-bromo-3-fluorophenyl)prop-2-enyl]piperazine
CID 171163518
1-[(1R)-1-(4-bromo-3-fluorophenyl)propyl]piperazine
CID 171168921
1-[(1S)-1-(4-bromo-3-fluorophenyl)propyl]piperazine;dihydrochloride
CID 171275228
1-[(1S)-1-(4-bromo-3-fluorophenyl)-3-fluoropropyl]piperazine;hydrochloride
CID 171163574
1-[(1R)-1-(4-bromo-3-fluorophenyl)butyl]piperazine
CID 171168943
1-[(1R)-1-(4-bromo-3-fluorophenyl)-2-cyclopropylethyl]piperazine;hydrochloride
CID 171168952
(2R)-2-amino-2-(4-bromo-3-fluorophenyl)acetonitrile
CID 130055048
(3S)-3-(4-bromo-3-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171175497

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-fluorophenyl)-2-piperazin-1-ylacetonitrile?
The IUPAC name of 2-(4-bromo-3-fluorophenyl)-2-piperazin-1-ylacetonitrile (CID 81436966) is 2-(4-bromo-3-fluorophenyl)-2-piperazin-1-ylacetonitrile.
What is the SMILES notation for 2-(4-bromo-3-fluorophenyl)-2-piperazin-1-ylacetonitrile?
The canonical SMILES for 2-(4-bromo-3-fluorophenyl)-2-piperazin-1-ylacetonitrile is N#CC(c1ccc(Br)c(F)c1)N1CCNCC1.
What is the InChIKey of 2-(4-bromo-3-fluorophenyl)-2-piperazin-1-ylacetonitrile?
The InChIKey is ACUNPXHBUOWZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFN3/c13-10-2-1-9(7-11(10)14)12(8-15)17-5-3-16-4-6-17/h1-2,7,12,16H,3-6H2.
What are the key properties of 2-(4-bromo-3-fluorophenyl)-2-piperazin-1-ylacetonitrile?
2-(4-bromo-3-fluorophenyl)-2-piperazin-1-ylacetonitrile has a molecular weight of 298.16 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-fluorophenyl)-2-piperazin-1-ylacetonitrile is sourced from PubChem (CID 81436966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).