4-(3-azabicyclo[3.1.0]hexan-3-yl)-2-fluoro-3-(hydroxymethyl)benzonitrile

C13H13FN2O — CID 172835562

IUPAC4-(3-azabicyclo[3.1.0]hexan-3-yl)-2-fluoro-3-(hydroxymethyl)benzonitrile
SMILESN#Cc1ccc(N2CC3CC3C2)c(CO)c1F
InChIInChI=1S/C13H13FN2O/c14-13-8(4-15)1-2-12(11(13)7-17)16-5-9-3-10(9)6-16/h1-2,9-10,17H,3,5-7H2
InChIKeyWCJSUKWVBWXQJY-UHFFFAOYSA-N
MW232.26 g/mol
LogP1.65
Rot. Bonds2

About 4-(3-azabicyclo[3.1.0]hexan-3-yl)-2-fluoro-3-(hydroxymethyl)benzonitrile

4-(3-azabicyclo[3.1.0]hexan-3-yl)-2-fluoro-3-(hydroxymethyl)benzonitrile (PubChem CID 172835562) has the molecular formula C13H13FN2O and a molecular weight of 232.26 g/mol. Its IUPAC name is 4-(3-azabicyclo[3.1.0]hexan-3-yl)-2-fluoro-3-(hydroxymethyl)benzonitrile.

Molecular Properties

Compound Name4-(3-azabicyclo[3.1.0]hexan-3-yl)-2-fluoro-3-(hydroxymethyl)benzonitrile
PubChem CID172835562
Molecular FormulaC13H13FN2O
Molecular Weight232.26 g/mol
Exact Mass232.10
IUPAC Name4-(3-azabicyclo[3.1.0]hexan-3-yl)-2-fluoro-3-(hydroxymethyl)benzonitrile
SMILESN#Cc1ccc(N2CC3CC3C2)c(CO)c1F
InChIInChI=1S/C13H13FN2O/c14-13-8(4-15)1-2-12(11(13)7-17)16-5-9-3-10(9)6-16/h1-2,9-10,17H,3,5-7H2
InChIKeyWCJSUKWVBWXQJY-UHFFFAOYSA-N
XLogP1.65
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-azabicyclo[3.1.0]hexan-3-yl)-2-fluoro-3-(hydroxymethyl)benzonitrile?
The IUPAC name of 4-(3-azabicyclo[3.1.0]hexan-3-yl)-2-fluoro-3-(hydroxymethyl)benzonitrile (CID 172835562) is 4-(3-azabicyclo[3.1.0]hexan-3-yl)-2-fluoro-3-(hydroxymethyl)benzonitrile.
What is the SMILES notation for 4-(3-azabicyclo[3.1.0]hexan-3-yl)-2-fluoro-3-(hydroxymethyl)benzonitrile?
The canonical SMILES for 4-(3-azabicyclo[3.1.0]hexan-3-yl)-2-fluoro-3-(hydroxymethyl)benzonitrile is N#Cc1ccc(N2CC3CC3C2)c(CO)c1F.
What is the InChIKey of 4-(3-azabicyclo[3.1.0]hexan-3-yl)-2-fluoro-3-(hydroxymethyl)benzonitrile?
The InChIKey is WCJSUKWVBWXQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O/c14-13-8(4-15)1-2-12(11(13)7-17)16-5-9-3-10(9)6-16/h1-2,9-10,17H,3,5-7H2.
What are the key properties of 4-(3-azabicyclo[3.1.0]hexan-3-yl)-2-fluoro-3-(hydroxymethyl)benzonitrile?
4-(3-azabicyclo[3.1.0]hexan-3-yl)-2-fluoro-3-(hydroxymethyl)benzonitrile has a molecular weight of 232.26 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-azabicyclo[3.1.0]hexan-3-yl)-2-fluoro-3-(hydroxymethyl)benzonitrile is sourced from PubChem (CID 172835562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).