1-[(3-bromo-5-fluorophenyl)methyl]piperazine-2-carbonitrile

C12H13BrFN3 — CID 79701598

IUPAC1-[(3-bromo-5-fluorophenyl)methyl]piperazine-2-carbonitrile
SMILESN#CC1CNCCN1Cc1cc(F)cc(Br)c1
InChIInChI=1S/C12H13BrFN3/c13-10-3-9(4-11(14)5-10)8-17-2-1-16-7-12(17)6-15/h3-5,12,16H,1-2,7-8H2
InChIKeyIYDHMTVHPMGNIT-UHFFFAOYSA-N
MW298.16 g/mol
LogP1.89
Rot. Bonds2

About 1-[(3-bromo-5-fluorophenyl)methyl]piperazine-2-carbonitrile

1-[(3-bromo-5-fluorophenyl)methyl]piperazine-2-carbonitrile (PubChem CID 79701598) has the molecular formula C12H13BrFN3 and a molecular weight of 298.16 g/mol. Its IUPAC name is 1-[(3-bromo-5-fluorophenyl)methyl]piperazine-2-carbonitrile.

Molecular Properties

Compound Name1-[(3-bromo-5-fluorophenyl)methyl]piperazine-2-carbonitrile
PubChem CID79701598
Molecular FormulaC12H13BrFN3
Molecular Weight298.16 g/mol
Exact Mass297.03
IUPAC Name1-[(3-bromo-5-fluorophenyl)methyl]piperazine-2-carbonitrile
SMILESN#CC1CNCCN1Cc1cc(F)cc(Br)c1
InChIInChI=1S/C12H13BrFN3/c13-10-3-9(4-11(14)5-10)8-17-2-1-16-7-12(17)6-15/h3-5,12,16H,1-2,7-8H2
InChIKeyIYDHMTVHPMGNIT-UHFFFAOYSA-N
XLogP1.89
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 ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-bromophenyl)methyl]piperazine-2-carbonitrile
CID 79085002
1-[(4-chlorophenyl)methyl]piperazine-2-carbonitrile
CID 79085643
1-(pyrimidin-2-ylmethyl)piperazine-2-carbonitrile
CID 79086103
1-[(3,4-dimethoxyphenyl)methyl]piperazine-2-carbonitrile
CID 79085542
1-[(5-bromo-2-methoxyphenyl)methyl]piperazine-2-carbonitrile
CID 79085242
1-(quinolin-6-ylmethyl)piperazine-2-carbonitrile
CID 79086115
1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]piperazine-2-carbonitrile
CID 79085870
1-[(3-methoxy-5-nitrophenyl)methyl]piperazine-2-carbonitrile
CID 81154378
1-[(3-nitrophenyl)methyl]piperazine-2-carbonitrile
CID 79085751
1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazine-2-carbonitrile
CID 79085339
1-[2-(4-fluorophenoxy)ethyl]piperazine-2-carbonitrile
CID 79085130
5-[(3-bromo-5-fluorophenyl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 79701186

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-5-fluorophenyl)methyl]piperazine-2-carbonitrile?
The IUPAC name of 1-[(3-bromo-5-fluorophenyl)methyl]piperazine-2-carbonitrile (CID 79701598) is 1-[(3-bromo-5-fluorophenyl)methyl]piperazine-2-carbonitrile.
What is the SMILES notation for 1-[(3-bromo-5-fluorophenyl)methyl]piperazine-2-carbonitrile?
The canonical SMILES for 1-[(3-bromo-5-fluorophenyl)methyl]piperazine-2-carbonitrile is N#CC1CNCCN1Cc1cc(F)cc(Br)c1.
What is the InChIKey of 1-[(3-bromo-5-fluorophenyl)methyl]piperazine-2-carbonitrile?
The InChIKey is IYDHMTVHPMGNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFN3/c13-10-3-9(4-11(14)5-10)8-17-2-1-16-7-12(17)6-15/h3-5,12,16H,1-2,7-8H2.
What are the key properties of 1-[(3-bromo-5-fluorophenyl)methyl]piperazine-2-carbonitrile?
1-[(3-bromo-5-fluorophenyl)methyl]piperazine-2-carbonitrile has a molecular weight of 298.16 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-5-fluorophenyl)methyl]piperazine-2-carbonitrile is sourced from PubChem (CID 79701598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).