2-(2,5-difluorophenyl)-2-(4-methylpiperazin-1-yl)acetonitrile

C13H15F2N3 — CID 65420307

IUPAC2-(2,5-difluorophenyl)-2-(4-methylpiperazin-1-yl)acetonitrile
SMILESCN1CCN(C(C#N)c2cc(F)ccc2F)CC1
InChIInChI=1S/C13H15F2N3/c1-17-4-6-18(7-5-17)13(9-16)11-8-10(14)2-3-12(11)15/h2-3,8,13H,4-7H2,1H3
InChIKeyOLNRYJPJJXCTFC-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.78
Rot. Bonds2

About 2-(2,5-difluorophenyl)-2-(4-methylpiperazin-1-yl)acetonitrile

2-(2,5-difluorophenyl)-2-(4-methylpiperazin-1-yl)acetonitrile (PubChem CID 65420307) has the molecular formula C13H15F2N3 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-(2,5-difluorophenyl)-2-(4-methylpiperazin-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(2,5-difluorophenyl)-2-(4-methylpiperazin-1-yl)acetonitrile
PubChem CID65420307
Molecular FormulaC13H15F2N3
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-(2,5-difluorophenyl)-2-(4-methylpiperazin-1-yl)acetonitrile
SMILESCN1CCN(C(C#N)c2cc(F)ccc2F)CC1
InChIInChI=1S/C13H15F2N3/c1-17-4-6-18(7-5-17)13(9-16)11-8-10(14)2-3-12(11)15/h2-3,8,13H,4-7H2,1H3
InChIKeyOLNRYJPJJXCTFC-UHFFFAOYSA-N
XLogP1.78
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,5-difluorophenyl)-1-(4-methylpiperazin-1-yl)propan-2-amine
CID 82305573
2-(2,4-difluorophenyl)-2-(4-ethylpiperazin-1-yl)acetonitrile
CID 84746336
2-(2,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile
CID 65420308
2-(2,4-difluorophenyl)-2-(4-methylpiperidin-1-yl)acetonitrile
CID 84756935
2-[cyano-(4-methylpiperazin-1-yl)methyl]benzonitrile
CID 114018015
(2S)-2-amino-2-(2,5-difluorophenyl)acetonitrile
CID 51887355
2-piperidin-1-yl-2-(2,4,5-trifluorophenyl)acetonitrile
CID 114058088
2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylacetonitrile;hydrochloride
CID 45261293
2-(2,4-difluorophenyl)-2-(3,5-dimethylpiperidin-1-yl)acetonitrile
CID 84756687
2-(5-methylfuran-2-yl)-2-(4-methylpiperazin-1-yl)acetonitrile
CID 51064468
(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)acetonitrile
CID 51675076
2-(2,5-difluorophenyl)-2-(1-methylpiperidin-4-yl)acetic acid
CID 116825073

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-difluorophenyl)-2-(4-methylpiperazin-1-yl)acetonitrile?
The IUPAC name of 2-(2,5-difluorophenyl)-2-(4-methylpiperazin-1-yl)acetonitrile (CID 65420307) is 2-(2,5-difluorophenyl)-2-(4-methylpiperazin-1-yl)acetonitrile.
What is the SMILES notation for 2-(2,5-difluorophenyl)-2-(4-methylpiperazin-1-yl)acetonitrile?
The canonical SMILES for 2-(2,5-difluorophenyl)-2-(4-methylpiperazin-1-yl)acetonitrile is CN1CCN(C(C#N)c2cc(F)ccc2F)CC1.
What is the InChIKey of 2-(2,5-difluorophenyl)-2-(4-methylpiperazin-1-yl)acetonitrile?
The InChIKey is OLNRYJPJJXCTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N3/c1-17-4-6-18(7-5-17)13(9-16)11-8-10(14)2-3-12(11)15/h2-3,8,13H,4-7H2,1H3.
What are the key properties of 2-(2,5-difluorophenyl)-2-(4-methylpiperazin-1-yl)acetonitrile?
2-(2,5-difluorophenyl)-2-(4-methylpiperazin-1-yl)acetonitrile has a molecular weight of 251.28 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-difluorophenyl)-2-(4-methylpiperazin-1-yl)acetonitrile is sourced from PubChem (CID 65420307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).