2-fluoro-3-methyl-4-piperazin-1-ylbenzonitrile

C12H14FN3 — CID 177332812

IUPAC2-fluoro-3-methyl-4-piperazin-1-ylbenzonitrile
SMILESCc1c(N2CCNCC2)ccc(C#N)c1F
InChIInChI=1S/C12H14FN3/c1-9-11(16-6-4-15-5-7-16)3-2-10(8-14)12(9)13/h2-3,15H,4-7H2,1H3
InChIKeyVSJBCDNCOWLIBX-UHFFFAOYSA-N
MW219.26 g/mol
LogP1.42
Rot. Bonds1

About 2-fluoro-3-methyl-4-piperazin-1-ylbenzonitrile

2-fluoro-3-methyl-4-piperazin-1-ylbenzonitrile (PubChem CID 177332812) has the molecular formula C12H14FN3 and a molecular weight of 219.26 g/mol. Its IUPAC name is 2-fluoro-3-methyl-4-piperazin-1-ylbenzonitrile.

Molecular Properties

Compound Name2-fluoro-3-methyl-4-piperazin-1-ylbenzonitrile
PubChem CID177332812
Molecular FormulaC12H14FN3
Molecular Weight219.26 g/mol
Exact Mass219.12
IUPAC Name2-fluoro-3-methyl-4-piperazin-1-ylbenzonitrile
SMILESCc1c(N2CCNCC2)ccc(C#N)c1F
InChIInChI=1S/C12H14FN3/c1-9-11(16-6-4-15-5-7-16)3-2-10(8-14)12(9)13/h2-3,15H,4-7H2,1H3
InChIKeyVSJBCDNCOWLIBX-UHFFFAOYSA-N
XLogP1.42
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;2-piperazin-1-ylbenzonitrile
CID 91561805
1-(3-bromo-4-fluoro-2-methylphenyl)piperazine
CID 84810017
4-(4-tert-butylpiperazin-1-yl)-2,3-difluorobenzonitrile
CID 107933463
2-(1,4-diazepan-1-yl)-4-methoxybenzonitrile
CID 81297511
2-methyl-5-piperazin-1-ylbenzonitrile
CID 84670211
1-(4-chloro-3-fluoro-2,5-dimethylphenyl)piperazine
CID 84801852
1-(2,3,4-trifluorophenyl)piperazine;hydrochloride
CID 90330803
1-(4-ethyl-2,3-dimethylphenyl)piperazine
CID 138531661
2-fluoro-6-piperazin-1-ylbenzonitrile;hydrochloride
CID 42935470
5-benzyl-2-piperazin-1-ylbenzonitrile
CID 67676731
4-(8-azaspiro[4.5]decan-8-yl)-2,3-difluorobenzonitrile
CID 107933790
4-(3,4-dimethylpyrrolidin-1-yl)-2,3-difluorobenzonitrile
CID 107933955

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-methyl-4-piperazin-1-ylbenzonitrile?
The IUPAC name of 2-fluoro-3-methyl-4-piperazin-1-ylbenzonitrile (CID 177332812) is 2-fluoro-3-methyl-4-piperazin-1-ylbenzonitrile.
What is the SMILES notation for 2-fluoro-3-methyl-4-piperazin-1-ylbenzonitrile?
The canonical SMILES for 2-fluoro-3-methyl-4-piperazin-1-ylbenzonitrile is Cc1c(N2CCNCC2)ccc(C#N)c1F.
What is the InChIKey of 2-fluoro-3-methyl-4-piperazin-1-ylbenzonitrile?
The InChIKey is VSJBCDNCOWLIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3/c1-9-11(16-6-4-15-5-7-16)3-2-10(8-14)12(9)13/h2-3,15H,4-7H2,1H3.
What are the key properties of 2-fluoro-3-methyl-4-piperazin-1-ylbenzonitrile?
2-fluoro-3-methyl-4-piperazin-1-ylbenzonitrile has a molecular weight of 219.26 g/mol, XLogP of 1.42, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-methyl-4-piperazin-1-ylbenzonitrile is sourced from PubChem (CID 177332812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).