5-(2-azaspiro[3.4]octan-2-yl)-2-fluorobenzonitrile

C14H15FN2 — CID 79686555

IUPAC5-(2-azaspiro[3.4]octan-2-yl)-2-fluorobenzonitrile
SMILESN#Cc1cc(N2CC3(CCCC3)C2)ccc1F
InChIInChI=1S/C14H15FN2/c15-13-4-3-12(7-11(13)8-16)17-9-14(10-17)5-1-2-6-14/h3-4,7H,1-2,5-6,9-10H2
InChIKeyMPNDEOVULCCDJP-UHFFFAOYSA-N
MW230.29 g/mol
LogP3.08
Rot. Bonds1

About 5-(2-azaspiro[3.4]octan-2-yl)-2-fluorobenzonitrile

5-(2-azaspiro[3.4]octan-2-yl)-2-fluorobenzonitrile (PubChem CID 79686555) has the molecular formula C14H15FN2 and a molecular weight of 230.29 g/mol. Its IUPAC name is 5-(2-azaspiro[3.4]octan-2-yl)-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-(2-azaspiro[3.4]octan-2-yl)-2-fluorobenzonitrile
PubChem CID79686555
Molecular FormulaC14H15FN2
Molecular Weight230.29 g/mol
Exact Mass230.12
IUPAC Name5-(2-azaspiro[3.4]octan-2-yl)-2-fluorobenzonitrile
SMILESN#Cc1cc(N2CC3(CCCC3)C2)ccc1F
InChIInChI=1S/C14H15FN2/c15-13-4-3-12(7-11(13)8-16)17-9-14(10-17)5-1-2-6-14/h3-4,7H,1-2,5-6,9-10H2
InChIKeyMPNDEOVULCCDJP-UHFFFAOYSA-N
XLogP3.08
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-(2-azaspiro[3.4]octan-2-yl)-2-fluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(2-azaspiro[3.4]octan-2-yl)-2-fluorobenzonitrile?
The IUPAC name of 5-(2-azaspiro[3.4]octan-2-yl)-2-fluorobenzonitrile (CID 79686555) is 5-(2-azaspiro[3.4]octan-2-yl)-2-fluorobenzonitrile.
What is the SMILES notation for 5-(2-azaspiro[3.4]octan-2-yl)-2-fluorobenzonitrile?
The canonical SMILES for 5-(2-azaspiro[3.4]octan-2-yl)-2-fluorobenzonitrile is N#Cc1cc(N2CC3(CCCC3)C2)ccc1F.
What is the InChIKey of 5-(2-azaspiro[3.4]octan-2-yl)-2-fluorobenzonitrile?
The InChIKey is MPNDEOVULCCDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2/c15-13-4-3-12(7-11(13)8-16)17-9-14(10-17)5-1-2-6-14/h3-4,7H,1-2,5-6,9-10H2.
What are the key properties of 5-(2-azaspiro[3.4]octan-2-yl)-2-fluorobenzonitrile?
5-(2-azaspiro[3.4]octan-2-yl)-2-fluorobenzonitrile has a molecular weight of 230.29 g/mol, XLogP of 3.08, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-azaspiro[3.4]octan-2-yl)-2-fluorobenzonitrile is sourced from PubChem (CID 79686555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).