3,5-difluoro-4-[(3R)-3-methylpiperazin-1-yl]benzonitrile

C12H13F2N3 — CID 104976145

IUPAC3,5-difluoro-4-[(3R)-3-methylpiperazin-1-yl]benzonitrile
SMILESC[C@@H]1CN(c2c(F)cc(C#N)cc2F)CCN1
InChIInChI=1S/C12H13F2N3/c1-8-7-17(3-2-16-8)12-10(13)4-9(6-15)5-11(12)14/h4-5,8,16H,2-3,7H2,1H3/t8-/m1/s1
InChIKeyMNKAEWAELOVUMG-MRVPVSSYSA-N
MW237.25 g/mol
LogP1.63
Rot. Bonds1

About 3,5-difluoro-4-[(3R)-3-methylpiperazin-1-yl]benzonitrile

3,5-difluoro-4-[(3R)-3-methylpiperazin-1-yl]benzonitrile (PubChem CID 104976145) has the molecular formula C12H13F2N3 and a molecular weight of 237.25 g/mol. Its IUPAC name is 3,5-difluoro-4-[(3R)-3-methylpiperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-[(3R)-3-methylpiperazin-1-yl]benzonitrile
PubChem CID104976145
Molecular FormulaC12H13F2N3
Molecular Weight237.25 g/mol
Exact Mass237.11
IUPAC Name3,5-difluoro-4-[(3R)-3-methylpiperazin-1-yl]benzonitrile
SMILESC[C@@H]1CN(c2c(F)cc(C#N)cc2F)CCN1
InChIInChI=1S/C12H13F2N3/c1-8-7-17(3-2-16-8)12-10(13)4-9(6-15)5-11(12)14/h4-5,8,16H,2-3,7H2,1H3/t8-/m1/s1
InChIKeyMNKAEWAELOVUMG-MRVPVSSYSA-N
XLogP1.63
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-difluoro-4-[(3S)-3-hydroxypiperidin-1-yl]benzonitrile
CID 107225503
3,5-difluoro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]benzonitrile
CID 78998796
1-(2,6-dichloro-4-fluorophenyl)-3-methylpiperazine
CID 83081604
3,5-difluoro-4-[3-(1-hydroxyethyl)piperidin-1-yl]benzonitrile
CID 133397699
4-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3,5-difluorobenzonitrile
CID 95622926
3,5-difluoro-4-(3-piperidin-1-ylpyrrolidin-1-yl)benzonitrile
CID 78949602
3,5-difluoro-4-[3-(hydroxymethyl)azetidin-1-yl]benzonitrile
CID 81294710
1-(4-cyano-2,6-difluorophenyl)piperidine-3-carboxylic acid
CID 81293301
3,5-difluoro-4-(5-oxo-1,4-diazepan-1-yl)benzonitrile
CID 78988335
4-(4-cyano-2,6-difluorophenyl)morpholine-2-carboxylic acid
CID 81293789
3,5-difluoro-4-(4-methyl-1,4-diazepan-1-yl)benzonitrile
CID 78988221
3,5-difluoro-4-(4-formylpiperidin-1-yl)benzonitrile
CID 81285282

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[(3R)-3-methylpiperazin-1-yl]benzonitrile?
The IUPAC name of 3,5-difluoro-4-[(3R)-3-methylpiperazin-1-yl]benzonitrile (CID 104976145) is 3,5-difluoro-4-[(3R)-3-methylpiperazin-1-yl]benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-[(3R)-3-methylpiperazin-1-yl]benzonitrile?
The canonical SMILES for 3,5-difluoro-4-[(3R)-3-methylpiperazin-1-yl]benzonitrile is C[C@@H]1CN(c2c(F)cc(C#N)cc2F)CCN1.
What is the InChIKey of 3,5-difluoro-4-[(3R)-3-methylpiperazin-1-yl]benzonitrile?
The InChIKey is MNKAEWAELOVUMG-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H13F2N3/c1-8-7-17(3-2-16-8)12-10(13)4-9(6-15)5-11(12)14/h4-5,8,16H,2-3,7H2,1H3/t8-/m1/s1.
What are the key properties of 3,5-difluoro-4-[(3R)-3-methylpiperazin-1-yl]benzonitrile?
3,5-difluoro-4-[(3R)-3-methylpiperazin-1-yl]benzonitrile has a molecular weight of 237.25 g/mol, XLogP of 1.63, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[(3R)-3-methylpiperazin-1-yl]benzonitrile is sourced from PubChem (CID 104976145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).