2-[4-(2,2-difluoro-2-phenylethyl)piperazin-1-yl]-2-methylpropanenitrile

C16H21F2N3 — CID 116789396

IUPAC2-[4-(2,2-difluoro-2-phenylethyl)piperazin-1-yl]-2-methylpropanenitrile
SMILESCC(C)(C#N)N1CCN(CC(F)(F)c2ccccc2)CC1
InChIInChI=1S/C16H21F2N3/c1-15(2,12-19)21-10-8-20(9-11-21)13-16(17,18)14-6-4-3-5-7-14/h3-7H,8-11,13H2,1-2H3
InChIKeyNWFRIOQSARPBSK-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.70
Rot. Bonds4

About 2-[4-(2,2-difluoro-2-phenylethyl)piperazin-1-yl]-2-methylpropanenitrile

2-[4-(2,2-difluoro-2-phenylethyl)piperazin-1-yl]-2-methylpropanenitrile (PubChem CID 116789396) has the molecular formula C16H21F2N3 and a molecular weight of 293.36 g/mol. Its IUPAC name is 2-[4-(2,2-difluoro-2-phenylethyl)piperazin-1-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-(2,2-difluoro-2-phenylethyl)piperazin-1-yl]-2-methylpropanenitrile
PubChem CID116789396
Molecular FormulaC16H21F2N3
Molecular Weight293.36 g/mol
Exact Mass293.17
IUPAC Name2-[4-(2,2-difluoro-2-phenylethyl)piperazin-1-yl]-2-methylpropanenitrile
SMILESCC(C)(C#N)N1CCN(CC(F)(F)c2ccccc2)CC1
InChIInChI=1S/C16H21F2N3/c1-15(2,12-19)21-10-8-20(9-11-21)13-16(17,18)14-6-4-3-5-7-14/h3-7H,8-11,13H2,1-2H3
InChIKeyNWFRIOQSARPBSK-UHFFFAOYSA-N
XLogP2.70
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-2-[4-(3-phenoxypropyl)piperazin-1-yl]propanenitrile
CID 63340060
1-(2,2-difluoro-2-phenylethyl)piperidine
CID 70652192
1-(2-bromoethyl)-4-(2,2-difluoro-2-phenylethyl)piperazine
CID 116790576
3-[4-(2,2-difluoro-2-phenylethyl)piperazin-1-yl]propanoic acid
CID 116789913
1-[1-(2,2-difluoro-2-phenylethyl)piperidin-4-yl]ethanone
CID 116789445
4-(1-bromoethyl)-1-(2,2-difluoro-2-phenylethyl)piperidine
CID 106838270
2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-methylpropanenitrile
CID 60702946
5-[[4-(2-cyanopropan-2-yl)piperazin-1-yl]methyl]-2-fluorobenzonitrile
CID 107881011
1-(2,2-difluoro-2-phenylethyl)-4-methylpiperidine-4-carbothioamide
CID 107161472
3-tert-butyl-1-(2,2-difluoro-2-phenylethyl)piperazine
CID 116790757
2-amino-3-(4-tert-butylpiperidin-1-yl)-2-phenylpropanenitrile
CID 62091469
2-methyl-2-[4-[2-(2-methylpyrazol-3-yl)ethyl]piperazin-1-yl]propanenitrile
CID 103002528

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2-difluoro-2-phenylethyl)piperazin-1-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-(2,2-difluoro-2-phenylethyl)piperazin-1-yl]-2-methylpropanenitrile (CID 116789396) is 2-[4-(2,2-difluoro-2-phenylethyl)piperazin-1-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-(2,2-difluoro-2-phenylethyl)piperazin-1-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-(2,2-difluoro-2-phenylethyl)piperazin-1-yl]-2-methylpropanenitrile is CC(C)(C#N)N1CCN(CC(F)(F)c2ccccc2)CC1.
What is the InChIKey of 2-[4-(2,2-difluoro-2-phenylethyl)piperazin-1-yl]-2-methylpropanenitrile?
The InChIKey is NWFRIOQSARPBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2N3/c1-15(2,12-19)21-10-8-20(9-11-21)13-16(17,18)14-6-4-3-5-7-14/h3-7H,8-11,13H2,1-2H3.
What are the key properties of 2-[4-(2,2-difluoro-2-phenylethyl)piperazin-1-yl]-2-methylpropanenitrile?
2-[4-(2,2-difluoro-2-phenylethyl)piperazin-1-yl]-2-methylpropanenitrile has a molecular weight of 293.36 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2-difluoro-2-phenylethyl)piperazin-1-yl]-2-methylpropanenitrile is sourced from PubChem (CID 116789396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).