3-(2-chloroethyl)-6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptane

C14H17ClFN — CID 18367693

IUPAC3-(2-chloroethyl)-6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptane
SMILESFc1ccc(C2CC3CN(CCCl)CC32)cc1
InChIInChI=1S/C14H17ClFN/c15-5-6-17-8-11-7-13(14(11)9-17)10-1-3-12(16)4-2-10/h1-4,11,13-14H,5-9H2
InChIKeyFFLLXRPCRSGMAF-UHFFFAOYSA-N
MW253.75 g/mol
LogP3.10
Rot. Bonds3

About 3-(2-chloroethyl)-6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptane

3-(2-chloroethyl)-6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptane (PubChem CID 18367693) has the molecular formula C14H17ClFN and a molecular weight of 253.75 g/mol. Its IUPAC name is 3-(2-chloroethyl)-6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptane.

Molecular Properties

Compound Name3-(2-chloroethyl)-6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptane
PubChem CID18367693
Molecular FormulaC14H17ClFN
Molecular Weight253.75 g/mol
Exact Mass253.10
IUPAC Name3-(2-chloroethyl)-6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptane
SMILESFc1ccc(C2CC3CN(CCCl)CC32)cc1
InChIInChI=1S/C14H17ClFN/c15-5-6-17-8-11-7-13(14(11)9-17)10-1-3-12(16)4-2-10/h1-4,11,13-14H,5-9H2
InChIKeyFFLLXRPCRSGMAF-UHFFFAOYSA-N
XLogP3.10
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.75
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroethyl)-6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptane?
The IUPAC name of 3-(2-chloroethyl)-6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptane (CID 18367693) is 3-(2-chloroethyl)-6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptane.
What is the SMILES notation for 3-(2-chloroethyl)-6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptane?
The canonical SMILES for 3-(2-chloroethyl)-6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptane is Fc1ccc(C2CC3CN(CCCl)CC32)cc1.
What is the InChIKey of 3-(2-chloroethyl)-6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptane?
The InChIKey is FFLLXRPCRSGMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFN/c15-5-6-17-8-11-7-13(14(11)9-17)10-1-3-12(16)4-2-10/h1-4,11,13-14H,5-9H2.
What are the key properties of 3-(2-chloroethyl)-6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptane?
3-(2-chloroethyl)-6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptane has a molecular weight of 253.75 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroethyl)-6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptane is sourced from PubChem (CID 18367693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).