4-(3,4-dimethylpyrrolidin-1-yl)-2,3-difluorobenzonitrile

C13H14F2N2 — CID 107933955

IUPAC4-(3,4-dimethylpyrrolidin-1-yl)-2,3-difluorobenzonitrile
SMILESCC1CN(c2ccc(C#N)c(F)c2F)CC1C
InChIInChI=1S/C13H14F2N2/c1-8-6-17(7-9(8)2)11-4-3-10(5-16)12(14)13(11)15/h3-4,8-9H,6-7H2,1-2H3
InChIKeyIZQWGAQGDBWNQX-UHFFFAOYSA-N
MW236.26 g/mol
LogP2.93
Rot. Bonds1

About 4-(3,4-dimethylpyrrolidin-1-yl)-2,3-difluorobenzonitrile

4-(3,4-dimethylpyrrolidin-1-yl)-2,3-difluorobenzonitrile (PubChem CID 107933955) has the molecular formula C13H14F2N2 and a molecular weight of 236.26 g/mol. Its IUPAC name is 4-(3,4-dimethylpyrrolidin-1-yl)-2,3-difluorobenzonitrile.

Molecular Properties

Compound Name4-(3,4-dimethylpyrrolidin-1-yl)-2,3-difluorobenzonitrile
PubChem CID107933955
Molecular FormulaC13H14F2N2
Molecular Weight236.26 g/mol
Exact Mass236.11
IUPAC Name4-(3,4-dimethylpyrrolidin-1-yl)-2,3-difluorobenzonitrile
SMILESCC1CN(c2ccc(C#N)c(F)c2F)CC1C
InChIInChI=1S/C13H14F2N2/c1-8-6-17(7-9(8)2)11-4-3-10(5-16)12(14)13(11)15/h3-4,8-9H,6-7H2,1-2H3
InChIKeyIZQWGAQGDBWNQX-UHFFFAOYSA-N
XLogP2.93
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.26
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,3-difluoro-4-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]benzonitrile
CID 107934248
4-(4-tert-butylpiperazin-1-yl)-2,3-difluorobenzonitrile
CID 107933463
2,3-difluoro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzonitrile
CID 114017754
2,3-difluoro-4-[3-(hydroxymethyl)piperidin-1-yl]benzonitrile
CID 107933393
4-(8-azaspiro[4.5]decan-8-yl)-2,3-difluorobenzonitrile
CID 107933790
4-(3-aminoazetidin-1-yl)-2-bromo-3-fluorobenzonitrile
CID 107537698
3-cyano-4-(3,4-dimethylpyrrolidin-1-yl)benzoic acid
CID 114063406
2,3-difluoro-4-[2-(hydroxymethyl)morpholin-4-yl]benzonitrile
CID 107934019
4-(3,4-dimethylpyrrolidin-1-yl)-2,3-bis(methylideneamino)benzonitrile;propane;prop-1-ene
CID 142520311
4-(3-amino-4-methylpyrrolidin-1-yl)-2,3-bis(methylideneamino)benzonitrile
CID 142520358
4-(3-azabicyclo[3.1.0]hexan-3-yl)-2-fluoro-3-(hydroxymethyl)benzonitrile
CID 172835562
2-bromo-3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)benzonitrile
CID 107534127

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylpyrrolidin-1-yl)-2,3-difluorobenzonitrile?
The IUPAC name of 4-(3,4-dimethylpyrrolidin-1-yl)-2,3-difluorobenzonitrile (CID 107933955) is 4-(3,4-dimethylpyrrolidin-1-yl)-2,3-difluorobenzonitrile.
What is the SMILES notation for 4-(3,4-dimethylpyrrolidin-1-yl)-2,3-difluorobenzonitrile?
The canonical SMILES for 4-(3,4-dimethylpyrrolidin-1-yl)-2,3-difluorobenzonitrile is CC1CN(c2ccc(C#N)c(F)c2F)CC1C.
What is the InChIKey of 4-(3,4-dimethylpyrrolidin-1-yl)-2,3-difluorobenzonitrile?
The InChIKey is IZQWGAQGDBWNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2/c1-8-6-17(7-9(8)2)11-4-3-10(5-16)12(14)13(11)15/h3-4,8-9H,6-7H2,1-2H3.
What are the key properties of 4-(3,4-dimethylpyrrolidin-1-yl)-2,3-difluorobenzonitrile?
4-(3,4-dimethylpyrrolidin-1-yl)-2,3-difluorobenzonitrile has a molecular weight of 236.26 g/mol, XLogP of 2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylpyrrolidin-1-yl)-2,3-difluorobenzonitrile is sourced from PubChem (CID 107933955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).