2-(4-chlorophenyl)-5-(2-fluoroethyl)-2,5-diazabicyclo[2.2.1]heptane

C13H16ClFN2 — CID 167196737

IUPAC2-(4-chlorophenyl)-5-(2-fluoroethyl)-2,5-diazabicyclo[2.2.1]heptane
SMILESFCCN1CC2CC1CN2c1ccc(Cl)cc1
InChIInChI=1S/C13H16ClFN2/c14-10-1-3-11(4-2-10)17-9-12-7-13(17)8-16(12)6-5-15/h1-4,12-13H,5-9H2
InChIKeyLKTYZBZLVKEVHE-UHFFFAOYSA-N
MW254.74 g/mol
LogP2.57
Rot. Bonds3

About 2-(4-chlorophenyl)-5-(2-fluoroethyl)-2,5-diazabicyclo[2.2.1]heptane

2-(4-chlorophenyl)-5-(2-fluoroethyl)-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 167196737) has the molecular formula C13H16ClFN2 and a molecular weight of 254.74 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-(2-fluoroethyl)-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-(2-fluoroethyl)-2,5-diazabicyclo[2.2.1]heptane
PubChem CID167196737
Molecular FormulaC13H16ClFN2
Molecular Weight254.74 g/mol
Exact Mass254.10
IUPAC Name2-(4-chlorophenyl)-5-(2-fluoroethyl)-2,5-diazabicyclo[2.2.1]heptane
SMILESFCCN1CC2CC1CN2c1ccc(Cl)cc1
InChIInChI=1S/C13H16ClFN2/c14-10-1-3-11(4-2-10)17-9-12-7-13(17)8-16(12)6-5-15/h1-4,12-13H,5-9H2
InChIKeyLKTYZBZLVKEVHE-UHFFFAOYSA-N
XLogP2.57
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.74
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(4-chlorophenyl)-5-(2-fluoroethyl)-2,5-diazabicyclo[2.2.1]heptane 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 2-(4-chlorophenyl)-5-(2-fluoroethyl)-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of 2-(4-chlorophenyl)-5-(2-fluoroethyl)-2,5-diazabicyclo[2.2.1]heptane (CID 167196737) is 2-(4-chlorophenyl)-5-(2-fluoroethyl)-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-(4-chlorophenyl)-5-(2-fluoroethyl)-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for 2-(4-chlorophenyl)-5-(2-fluoroethyl)-2,5-diazabicyclo[2.2.1]heptane is FCCN1CC2CC1CN2c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-5-(2-fluoroethyl)-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is LKTYZBZLVKEVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2/c14-10-1-3-11(4-2-10)17-9-12-7-13(17)8-16(12)6-5-15/h1-4,12-13H,5-9H2.
What are the key properties of 2-(4-chlorophenyl)-5-(2-fluoroethyl)-2,5-diazabicyclo[2.2.1]heptane?
2-(4-chlorophenyl)-5-(2-fluoroethyl)-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 254.74 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-(2-fluoroethyl)-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 167196737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).