3,5-difluoro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]benzonitrile

C12H12F2N2O — CID 78998796

IUPAC3,5-difluoro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]benzonitrile
SMILESN#Cc1cc(F)c(N2CCC(CO)C2)c(F)c1
InChIInChI=1S/C12H12F2N2O/c13-10-3-9(5-15)4-11(14)12(10)16-2-1-8(6-16)7-17/h3-4,8,17H,1-2,6-7H2
InChIKeyUYHSQIJSELMIAI-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.66
Rot. Bonds2

About 3,5-difluoro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]benzonitrile

3,5-difluoro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]benzonitrile (PubChem CID 78998796) has the molecular formula C12H12F2N2O and a molecular weight of 238.24 g/mol. Its IUPAC name is 3,5-difluoro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]benzonitrile
PubChem CID78998796
Molecular FormulaC12H12F2N2O
Molecular Weight238.24 g/mol
Exact Mass238.09
IUPAC Name3,5-difluoro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]benzonitrile
SMILESN#Cc1cc(F)c(N2CCC(CO)C2)c(F)c1
InChIInChI=1S/C12H12F2N2O/c13-10-3-9(5-15)4-11(14)12(10)16-2-1-8(6-16)7-17/h3-4,8,17H,1-2,6-7H2
InChIKeyUYHSQIJSELMIAI-UHFFFAOYSA-N
XLogP1.66
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]benzonitrile?
The IUPAC name of 3,5-difluoro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]benzonitrile (CID 78998796) is 3,5-difluoro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 3,5-difluoro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]benzonitrile is N#Cc1cc(F)c(N2CCC(CO)C2)c(F)c1.
What is the InChIKey of 3,5-difluoro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]benzonitrile?
The InChIKey is UYHSQIJSELMIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O/c13-10-3-9(5-15)4-11(14)12(10)16-2-1-8(6-16)7-17/h3-4,8,17H,1-2,6-7H2.
What are the key properties of 3,5-difluoro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]benzonitrile?
3,5-difluoro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]benzonitrile has a molecular weight of 238.24 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 78998796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).