3-(2,2-difluoroethoxy)-2-phenyl-2-(propylamino)propanenitrile

C14H18F2N2O — CID 82006099

IUPAC3-(2,2-difluoroethoxy)-2-phenyl-2-(propylamino)propanenitrile
SMILESCCCNC(C#N)(COCC(F)F)c1ccccc1
InChIInChI=1S/C14H18F2N2O/c1-2-8-18-14(10-17,11-19-9-13(15)16)12-6-4-3-5-7-12/h3-7,13,18H,2,8-9,11H2,1H3
InChIKeyYSHIWJRSHOKRGT-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.69
Rot. Bonds8

About 3-(2,2-difluoroethoxy)-2-phenyl-2-(propylamino)propanenitrile

3-(2,2-difluoroethoxy)-2-phenyl-2-(propylamino)propanenitrile (PubChem CID 82006099) has the molecular formula C14H18F2N2O and a molecular weight of 268.31 g/mol. Its IUPAC name is 3-(2,2-difluoroethoxy)-2-phenyl-2-(propylamino)propanenitrile.

Molecular Properties

Compound Name3-(2,2-difluoroethoxy)-2-phenyl-2-(propylamino)propanenitrile
PubChem CID82006099
Molecular FormulaC14H18F2N2O
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name3-(2,2-difluoroethoxy)-2-phenyl-2-(propylamino)propanenitrile
SMILESCCCNC(C#N)(COCC(F)F)c1ccccc1
InChIInChI=1S/C14H18F2N2O/c1-2-8-18-14(10-17,11-19-9-13(15)16)12-6-4-3-5-7-12/h3-7,13,18H,2,8-9,11H2,1H3
InChIKeyYSHIWJRSHOKRGT-UHFFFAOYSA-N
XLogP2.69
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-cyclopropylethoxy)-2-phenyl-2-(propylamino)propanenitrile
CID 106204090
4-[2,2-difluoroethyl(methyl)amino]-2-phenyl-2-(propylamino)butanenitrile
CID 116692672
3-(2,2-difluoroethoxy)-2-phenyl-2-(propylamino)propanoic acid
CID 82007199
4-(2-ethoxyethoxy)-2-phenyl-2-(propylamino)butanenitrile
CID 116692830
2-(ethylamino)-2-phenyl-3-(2-propoxyethoxy)propanenitrile
CID 63686596
4-[methyl(propan-2-yl)amino]-2-phenyl-2-(propylamino)butanenitrile
CID 116692325
3-(2-methylpentoxy)-2-phenyl-2-(propan-2-ylamino)propanenitrile
CID 103284816
3-(3-methylbutan-2-ylsulfanyl)-2-phenyl-2-(propylamino)propanenitrile
CID 107754942
2-(ethylamino)-2-phenyl-3-(3,3,3-trifluoropropoxy)propanenitrile
CID 82958723
4-[ethyl(methyl)amino]-2-phenyl-2-(propylamino)butanenitrile
CID 116692371
2-phenyl-2-(propan-2-ylamino)-3-(2-propoxyethoxy)propanenitrile
CID 63685486
4-(2,2-difluoroethoxy)-2-phenyl-2-(propylamino)butanoic acid
CID 116694434

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethoxy)-2-phenyl-2-(propylamino)propanenitrile?
The IUPAC name of 3-(2,2-difluoroethoxy)-2-phenyl-2-(propylamino)propanenitrile (CID 82006099) is 3-(2,2-difluoroethoxy)-2-phenyl-2-(propylamino)propanenitrile.
What is the SMILES notation for 3-(2,2-difluoroethoxy)-2-phenyl-2-(propylamino)propanenitrile?
The canonical SMILES for 3-(2,2-difluoroethoxy)-2-phenyl-2-(propylamino)propanenitrile is CCCNC(C#N)(COCC(F)F)c1ccccc1.
What is the InChIKey of 3-(2,2-difluoroethoxy)-2-phenyl-2-(propylamino)propanenitrile?
The InChIKey is YSHIWJRSHOKRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O/c1-2-8-18-14(10-17,11-19-9-13(15)16)12-6-4-3-5-7-12/h3-7,13,18H,2,8-9,11H2,1H3.
What are the key properties of 3-(2,2-difluoroethoxy)-2-phenyl-2-(propylamino)propanenitrile?
3-(2,2-difluoroethoxy)-2-phenyl-2-(propylamino)propanenitrile has a molecular weight of 268.31 g/mol, XLogP of 2.69, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethoxy)-2-phenyl-2-(propylamino)propanenitrile is sourced from PubChem (CID 82006099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).