4-[2,2-difluoroethyl(methyl)amino]-2-phenyl-2-(propylamino)butanenitrile

C16H23F2N3 — CID 116692672

IUPAC4-[2,2-difluoroethyl(methyl)amino]-2-phenyl-2-(propylamino)butanenitrile
SMILESCCCNC(C#N)(CCN(C)CC(F)F)c1ccccc1
InChIInChI=1S/C16H23F2N3/c1-3-10-20-16(13-19,14-7-5-4-6-8-14)9-11-21(2)12-15(17)18/h4-8,15,20H,3,9-12H2,1-2H3
InChIKeyCGGAHABIXNISNF-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.99
Rot. Bonds9

About 4-[2,2-difluoroethyl(methyl)amino]-2-phenyl-2-(propylamino)butanenitrile

4-[2,2-difluoroethyl(methyl)amino]-2-phenyl-2-(propylamino)butanenitrile (PubChem CID 116692672) has the molecular formula C16H23F2N3 and a molecular weight of 295.38 g/mol. Its IUPAC name is 4-[2,2-difluoroethyl(methyl)amino]-2-phenyl-2-(propylamino)butanenitrile.

Molecular Properties

Compound Name4-[2,2-difluoroethyl(methyl)amino]-2-phenyl-2-(propylamino)butanenitrile
PubChem CID116692672
Molecular FormulaC16H23F2N3
Molecular Weight295.38 g/mol
Exact Mass295.19
IUPAC Name4-[2,2-difluoroethyl(methyl)amino]-2-phenyl-2-(propylamino)butanenitrile
SMILESCCCNC(C#N)(CCN(C)CC(F)F)c1ccccc1
InChIInChI=1S/C16H23F2N3/c1-3-10-20-16(13-19,14-7-5-4-6-8-14)9-11-21(2)12-15(17)18/h4-8,15,20H,3,9-12H2,1-2H3
InChIKeyCGGAHABIXNISNF-UHFFFAOYSA-N
XLogP2.99
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[ethyl(methyl)amino]-2-phenyl-2-(propylamino)butanenitrile
CID 116692371
4-[methyl(propan-2-yl)amino]-2-phenyl-2-(propylamino)butanenitrile
CID 116692325
3-(2,2-difluoroethoxy)-2-phenyl-2-(propylamino)propanenitrile
CID 82006099
4-(2-ethoxyethoxy)-2-phenyl-2-(propylamino)butanenitrile
CID 116692830
4-(1-hydroxypropan-2-ylsulfanyl)-2-phenyl-2-(propylamino)butanenitrile
CID 116693472
2-phenyl-2-(propylamino)-4-pyrazol-1-ylbutanenitrile
CID 116692705
3-(3-methylbutan-2-ylsulfanyl)-2-phenyl-2-(propylamino)propanenitrile
CID 107754942
2-phenyl-2-(propylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanenitrile
CID 116693102
4-[2,2-difluoroethyl(methyl)amino]-2-(methylamino)-2-phenylbutanoic acid
CID 116693923
3-[cyclopropylmethyl(ethyl)amino]-2-phenyl-2-(propylamino)propanenitrile
CID 63955665
3-[methyl(oxolan-3-yl)amino]-2-phenyl-2-(propylamino)propanenitrile
CID 82730933
2-(methylamino)-4-[methyl(2-methylsulfonylethyl)amino]-2-phenylbutanenitrile
CID 116692636

Frequently Asked Questions

What is the IUPAC name of 4-[2,2-difluoroethyl(methyl)amino]-2-phenyl-2-(propylamino)butanenitrile?
The IUPAC name of 4-[2,2-difluoroethyl(methyl)amino]-2-phenyl-2-(propylamino)butanenitrile (CID 116692672) is 4-[2,2-difluoroethyl(methyl)amino]-2-phenyl-2-(propylamino)butanenitrile.
What is the SMILES notation for 4-[2,2-difluoroethyl(methyl)amino]-2-phenyl-2-(propylamino)butanenitrile?
The canonical SMILES for 4-[2,2-difluoroethyl(methyl)amino]-2-phenyl-2-(propylamino)butanenitrile is CCCNC(C#N)(CCN(C)CC(F)F)c1ccccc1.
What is the InChIKey of 4-[2,2-difluoroethyl(methyl)amino]-2-phenyl-2-(propylamino)butanenitrile?
The InChIKey is CGGAHABIXNISNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2N3/c1-3-10-20-16(13-19,14-7-5-4-6-8-14)9-11-21(2)12-15(17)18/h4-8,15,20H,3,9-12H2,1-2H3.
What are the key properties of 4-[2,2-difluoroethyl(methyl)amino]-2-phenyl-2-(propylamino)butanenitrile?
4-[2,2-difluoroethyl(methyl)amino]-2-phenyl-2-(propylamino)butanenitrile has a molecular weight of 295.38 g/mol, XLogP of 2.99, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-difluoroethyl(methyl)amino]-2-phenyl-2-(propylamino)butanenitrile is sourced from PubChem (CID 116692672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).