4-(2,5-diazabicyclo[4.1.0]heptan-2-yl)-3-fluorobenzonitrile

C12H12FN3 — CID 177334969

IUPAC4-(2,5-diazabicyclo[4.1.0]heptan-2-yl)-3-fluorobenzonitrile
SMILESN#Cc1ccc(N2CCNC3CC32)c(F)c1
InChIInChI=1S/C12H12FN3/c13-9-5-8(7-14)1-2-11(9)16-4-3-15-10-6-12(10)16/h1-2,5,10,12,15H,3-4,6H2
InChIKeyDHQMZLXLGDSRBL-UHFFFAOYSA-N
MW217.25 g/mol
LogP1.25
Rot. Bonds1

About 4-(2,5-diazabicyclo[4.1.0]heptan-2-yl)-3-fluorobenzonitrile

4-(2,5-diazabicyclo[4.1.0]heptan-2-yl)-3-fluorobenzonitrile (PubChem CID 177334969) has the molecular formula C12H12FN3 and a molecular weight of 217.25 g/mol. Its IUPAC name is 4-(2,5-diazabicyclo[4.1.0]heptan-2-yl)-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-(2,5-diazabicyclo[4.1.0]heptan-2-yl)-3-fluorobenzonitrile
PubChem CID177334969
Molecular FormulaC12H12FN3
Molecular Weight217.25 g/mol
Exact Mass217.10
IUPAC Name4-(2,5-diazabicyclo[4.1.0]heptan-2-yl)-3-fluorobenzonitrile
SMILESN#Cc1ccc(N2CCNC3CC32)c(F)c1
InChIInChI=1S/C12H12FN3/c13-9-5-8(7-14)1-2-11(9)16-4-3-15-10-6-12(10)16/h1-2,5,10,12,15H,3-4,6H2
InChIKeyDHQMZLXLGDSRBL-UHFFFAOYSA-N
XLogP1.25
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.25
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-diazabicyclo[4.1.0]heptan-2-yl)-3-fluorobenzonitrile?
The IUPAC name of 4-(2,5-diazabicyclo[4.1.0]heptan-2-yl)-3-fluorobenzonitrile (CID 177334969) is 4-(2,5-diazabicyclo[4.1.0]heptan-2-yl)-3-fluorobenzonitrile.
What is the SMILES notation for 4-(2,5-diazabicyclo[4.1.0]heptan-2-yl)-3-fluorobenzonitrile?
The canonical SMILES for 4-(2,5-diazabicyclo[4.1.0]heptan-2-yl)-3-fluorobenzonitrile is N#Cc1ccc(N2CCNC3CC32)c(F)c1.
What is the InChIKey of 4-(2,5-diazabicyclo[4.1.0]heptan-2-yl)-3-fluorobenzonitrile?
The InChIKey is DHQMZLXLGDSRBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3/c13-9-5-8(7-14)1-2-11(9)16-4-3-15-10-6-12(10)16/h1-2,5,10,12,15H,3-4,6H2.
What are the key properties of 4-(2,5-diazabicyclo[4.1.0]heptan-2-yl)-3-fluorobenzonitrile?
4-(2,5-diazabicyclo[4.1.0]heptan-2-yl)-3-fluorobenzonitrile has a molecular weight of 217.25 g/mol, XLogP of 1.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-diazabicyclo[4.1.0]heptan-2-yl)-3-fluorobenzonitrile is sourced from PubChem (CID 177334969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).