(1S,5R,6S)-3-(2-chloroethyl)-6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptane

C14H17ClFN — CID 20692808

IUPAC(1S,5R,6S)-3-(2-chloroethyl)-6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptane
SMILESFc1ccc([C@H]2C[C@@H]3CN(CCCl)C[C@@H]32)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/t11-,13-,14+/m1/s1
InChIKeyFFLLXRPCRSGMAF-BNOWGMLFSA-N
MW253.75 g/mol
LogP3.10
Rot. Bonds3

About (1S,5R,6S)-3-(2-chloroethyl)-6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptane

(1S,5R,6S)-3-(2-chloroethyl)-6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptane (PubChem CID 20692808) has the molecular formula C14H17ClFN and a molecular weight of 253.75 g/mol. Its IUPAC name is (1S,5R,6S)-3-(2-chloroethyl)-6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptane.

Molecular Properties

Compound Name(1S,5R,6S)-3-(2-chloroethyl)-6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptane
PubChem CID20692808
Molecular FormulaC14H17ClFN
Molecular Weight253.75 g/mol
Exact Mass253.10
IUPAC Name(1S,5R,6S)-3-(2-chloroethyl)-6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptane
SMILESFc1ccc([C@H]2C[C@@H]3CN(CCCl)C[C@@H]32)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/t11-,13-,14+/m1/s1
InChIKeyFFLLXRPCRSGMAF-BNOWGMLFSA-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'}

Analyze (1S,5R,6S)-3-(2-chloroethyl)-6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptane with MolForge

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

Launch Full Analysis

Related Compounds

(1s,5r,6s)-6-(4-Fluorophenyl)-3-azabicyclo[3.2.0]heptane
CID 11298447
N,N-bis(2-chloroethyl)-2-(4-fluorophenyl)ethanamine;hydrochloride
CID 24188135
(1R,6R)-6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptane
CID 178356506
6-(4-Fluorophenyl)-3-azabicyclo[3.2.0]heptane
CID 14936090
6-(3-Fluorophenyl)-3-azabicyclo[3.2.0]heptane
CID 14936096
3-(2-Chloroethyl)-6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptane
CID 18367693
6-(2-Fluorophenyl)-3-azabicyclo[3.2.0]heptane
CID 19963615
3-(Chloromethyl)-4-(4-fluorophenyl)-1-methylpyrrolidine
CID 20078122
6-(4-Fluorophenyl)-3-methyl-3-azabicyclo[3.2.0]heptane
CID 22405814
6-(4-Fluorophenyl)-3-[4-(4-fluorophenyl)butyl]-3-azabicyclo[3.2.0]heptane
CID 22405837
3-[4-(4-Fluorophenyl)butyl]-6-phenyl-3-azabicyclo[3.2.0]heptane
CID 22405840
6-(4-Fluorophenyl)-3-propyl-3-azabicyclo[3.2.0]heptane
CID 22405853

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S)-3-(2-chloroethyl)-6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptane?
The IUPAC name of (1S,5R,6S)-3-(2-chloroethyl)-6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptane (CID 20692808) is (1S,5R,6S)-3-(2-chloroethyl)-6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptane.
What is the SMILES notation for (1S,5R,6S)-3-(2-chloroethyl)-6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptane?
The canonical SMILES for (1S,5R,6S)-3-(2-chloroethyl)-6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptane is Fc1ccc([C@H]2C[C@@H]3CN(CCCl)C[C@@H]32)cc1.
What is the InChIKey of (1S,5R,6S)-3-(2-chloroethyl)-6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptane?
The InChIKey is FFLLXRPCRSGMAF-BNOWGMLFSA-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/t11-,13-,14+/m1/s1.
What are the key properties of (1S,5R,6S)-3-(2-chloroethyl)-6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptane?
(1S,5R,6S)-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 (1S,5R,6S)-3-(2-chloroethyl)-6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptane is sourced from PubChem (CID 20692808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).