2,6-difluoro-4-(3-hydroxy-2,3-dimethylpyrrolidin-1-yl)benzonitrile

C13H14F2N2O — CID 74380233

IUPAC2,6-difluoro-4-(3-hydroxy-2,3-dimethylpyrrolidin-1-yl)benzonitrile
SMILESCC1N(c2cc(F)c(C#N)c(F)c2)CCC1(C)O
InChIInChI=1S/C13H14F2N2O/c1-8-13(2,18)3-4-17(8)9-5-11(14)10(7-16)12(15)6-9/h5-6,8,18H,3-4H2,1-2H3
InChIKeyUHIGJYXXPLGKRP-UHFFFAOYSA-N
MW252.26 g/mol
LogP2.19
Rot. Bonds1

About 2,6-difluoro-4-(3-hydroxy-2,3-dimethylpyrrolidin-1-yl)benzonitrile

2,6-difluoro-4-(3-hydroxy-2,3-dimethylpyrrolidin-1-yl)benzonitrile (PubChem CID 74380233) has the molecular formula C13H14F2N2O and a molecular weight of 252.26 g/mol. Its IUPAC name is 2,6-difluoro-4-(3-hydroxy-2,3-dimethylpyrrolidin-1-yl)benzonitrile.

Molecular Properties

Compound Name2,6-difluoro-4-(3-hydroxy-2,3-dimethylpyrrolidin-1-yl)benzonitrile
PubChem CID74380233
Molecular FormulaC13H14F2N2O
Molecular Weight252.26 g/mol
Exact Mass252.11
IUPAC Name2,6-difluoro-4-(3-hydroxy-2,3-dimethylpyrrolidin-1-yl)benzonitrile
SMILESCC1N(c2cc(F)c(C#N)c(F)c2)CCC1(C)O
InChIInChI=1S/C13H14F2N2O/c1-8-13(2,18)3-4-17(8)9-5-11(14)10(7-16)12(15)6-9/h5-6,8,18H,3-4H2,1-2H3
InChIKeyUHIGJYXXPLGKRP-UHFFFAOYSA-N
XLogP2.19
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.26
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-(3-hydroxy-2,3-dimethylpyrrolidin-1-yl)benzonitrile?
The IUPAC name of 2,6-difluoro-4-(3-hydroxy-2,3-dimethylpyrrolidin-1-yl)benzonitrile (CID 74380233) is 2,6-difluoro-4-(3-hydroxy-2,3-dimethylpyrrolidin-1-yl)benzonitrile.
What is the SMILES notation for 2,6-difluoro-4-(3-hydroxy-2,3-dimethylpyrrolidin-1-yl)benzonitrile?
The canonical SMILES for 2,6-difluoro-4-(3-hydroxy-2,3-dimethylpyrrolidin-1-yl)benzonitrile is CC1N(c2cc(F)c(C#N)c(F)c2)CCC1(C)O.
What is the InChIKey of 2,6-difluoro-4-(3-hydroxy-2,3-dimethylpyrrolidin-1-yl)benzonitrile?
The InChIKey is UHIGJYXXPLGKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O/c1-8-13(2,18)3-4-17(8)9-5-11(14)10(7-16)12(15)6-9/h5-6,8,18H,3-4H2,1-2H3.
What are the key properties of 2,6-difluoro-4-(3-hydroxy-2,3-dimethylpyrrolidin-1-yl)benzonitrile?
2,6-difluoro-4-(3-hydroxy-2,3-dimethylpyrrolidin-1-yl)benzonitrile has a molecular weight of 252.26 g/mol, XLogP of 2.19, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-(3-hydroxy-2,3-dimethylpyrrolidin-1-yl)benzonitrile is sourced from PubChem (CID 74380233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).