2-fluoro-4-(3-hydroxy-2,3-dimethylpyrrolidin-1-yl)benzonitrile

C13H15FN2O — CID 74380229

IUPAC2-fluoro-4-(3-hydroxy-2,3-dimethylpyrrolidin-1-yl)benzonitrile
SMILESCC1N(c2ccc(C#N)c(F)c2)CCC1(C)O
InChIInChI=1S/C13H15FN2O/c1-9-13(2,17)5-6-16(9)11-4-3-10(8-15)12(14)7-11/h3-4,7,9,17H,5-6H2,1-2H3
InChIKeyXNUDIKULUOILPG-UHFFFAOYSA-N
MW234.27 g/mol
LogP2.05
Rot. Bonds1

About 2-fluoro-4-(3-hydroxy-2,3-dimethylpyrrolidin-1-yl)benzonitrile

2-fluoro-4-(3-hydroxy-2,3-dimethylpyrrolidin-1-yl)benzonitrile (PubChem CID 74380229) has the molecular formula C13H15FN2O and a molecular weight of 234.27 g/mol. Its IUPAC name is 2-fluoro-4-(3-hydroxy-2,3-dimethylpyrrolidin-1-yl)benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-(3-hydroxy-2,3-dimethylpyrrolidin-1-yl)benzonitrile
PubChem CID74380229
Molecular FormulaC13H15FN2O
Molecular Weight234.27 g/mol
Exact Mass234.12
IUPAC Name2-fluoro-4-(3-hydroxy-2,3-dimethylpyrrolidin-1-yl)benzonitrile
SMILESCC1N(c2ccc(C#N)c(F)c2)CCC1(C)O
InChIInChI=1S/C13H15FN2O/c1-9-13(2,17)5-6-16(9)11-4-3-10(8-15)12(14)7-11/h3-4,7,9,17H,5-6H2,1-2H3
InChIKeyXNUDIKULUOILPG-UHFFFAOYSA-N
XLogP2.05
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(3-hydroxy-2,3-dimethylpyrrolidin-1-yl)benzonitrile?
The IUPAC name of 2-fluoro-4-(3-hydroxy-2,3-dimethylpyrrolidin-1-yl)benzonitrile (CID 74380229) is 2-fluoro-4-(3-hydroxy-2,3-dimethylpyrrolidin-1-yl)benzonitrile.
What is the SMILES notation for 2-fluoro-4-(3-hydroxy-2,3-dimethylpyrrolidin-1-yl)benzonitrile?
The canonical SMILES for 2-fluoro-4-(3-hydroxy-2,3-dimethylpyrrolidin-1-yl)benzonitrile is CC1N(c2ccc(C#N)c(F)c2)CCC1(C)O.
What is the InChIKey of 2-fluoro-4-(3-hydroxy-2,3-dimethylpyrrolidin-1-yl)benzonitrile?
The InChIKey is XNUDIKULUOILPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O/c1-9-13(2,17)5-6-16(9)11-4-3-10(8-15)12(14)7-11/h3-4,7,9,17H,5-6H2,1-2H3.
What are the key properties of 2-fluoro-4-(3-hydroxy-2,3-dimethylpyrrolidin-1-yl)benzonitrile?
2-fluoro-4-(3-hydroxy-2,3-dimethylpyrrolidin-1-yl)benzonitrile has a molecular weight of 234.27 g/mol, XLogP of 2.05, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(3-hydroxy-2,3-dimethylpyrrolidin-1-yl)benzonitrile is sourced from PubChem (CID 74380229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).