2,3-difluoro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzonitrile

C13H14F2N2O — CID 114017754

IUPAC2,3-difluoro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzonitrile
SMILESCC(O)C1CCN(c2ccc(C#N)c(F)c2F)C1
InChIInChI=1S/C13H14F2N2O/c1-8(18)10-4-5-17(7-10)11-3-2-9(6-16)12(14)13(11)15/h2-3,8,10,18H,4-5,7H2,1H3
InChIKeyZHHQJAJAFQCEGL-UHFFFAOYSA-N
MW252.26 g/mol
LogP2.04
Rot. Bonds2

About 2,3-difluoro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzonitrile

2,3-difluoro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzonitrile (PubChem CID 114017754) has the molecular formula C13H14F2N2O and a molecular weight of 252.26 g/mol. Its IUPAC name is 2,3-difluoro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2,3-difluoro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzonitrile
PubChem CID114017754
Molecular FormulaC13H14F2N2O
Molecular Weight252.26 g/mol
Exact Mass252.11
IUPAC Name2,3-difluoro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzonitrile
SMILESCC(O)C1CCN(c2ccc(C#N)c(F)c2F)C1
InChIInChI=1S/C13H14F2N2O/c1-8(18)10-4-5-17(7-10)11-3-2-9(6-16)12(14)13(11)15/h2-3,8,10,18H,4-5,7H2,1H3
InChIKeyZHHQJAJAFQCEGL-UHFFFAOYSA-N
XLogP2.04
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.26
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile
CID 115965207
1-[1-[4-(aminomethyl)-2,3-difluorophenyl]pyrrolidin-3-yl]ethanol
CID 107933036
4-(3,4-dimethylpyrrolidin-1-yl)-2,3-difluorobenzonitrile
CID 107933955
1-[1-[4-(aminomethyl)-3-bromo-2-fluorophenyl]pyrrolidin-3-yl]ethanol
CID 107532475
2-[4-(1-hydroxyethyl)piperidin-1-yl]-4-methylbenzonitrile
CID 106835908
2,3-difluoro-4-[3-(hydroxymethyl)piperidin-1-yl]benzonitrile
CID 107933393
3-fluoro-4-[3-(1-hydroxyethyl)piperidin-1-yl]benzonitrile
CID 133397554
2-[3-(1-aminoethyl)pyrrolidin-1-yl]benzonitrile
CID 103976657
2-fluoro-6-[3-(1-hydroxyethyl)piperidin-1-yl]benzonitrile
CID 133397854
5-amino-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]pyridine-3-carbonitrile
CID 112624233
1-[1-[3-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]pyrrolidin-3-yl]ethanol
CID 113356001
2,3-difluoro-4-[2-(hydroxymethyl)morpholin-4-yl]benzonitrile
CID 107934019

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzonitrile?
The IUPAC name of 2,3-difluoro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzonitrile (CID 114017754) is 2,3-difluoro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 2,3-difluoro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 2,3-difluoro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzonitrile is CC(O)C1CCN(c2ccc(C#N)c(F)c2F)C1.
What is the InChIKey of 2,3-difluoro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzonitrile?
The InChIKey is ZHHQJAJAFQCEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O/c1-8(18)10-4-5-17(7-10)11-3-2-9(6-16)12(14)13(11)15/h2-3,8,10,18H,4-5,7H2,1H3.
What are the key properties of 2,3-difluoro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzonitrile?
2,3-difluoro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzonitrile has a molecular weight of 252.26 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 114017754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).