(1S,5S,6S)-1-(3,4-dichlorophenyl)-6-[(4-fluorophenoxy)methyl]-3-azabicyclo[3.1.0]hexane

C18H16Cl2FNO — CID 45380066

IUPAC(1S,5S,6S)-1-(3,4-dichlorophenyl)-6-[(4-fluorophenoxy)methyl]-3-azabicyclo[3.1.0]hexane
SMILESFc1ccc(OC[C@H]2[C@@H]3CNC[C@@]32c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C18H16Cl2FNO/c19-16-6-1-11(7-17(16)20)18-10-22-8-14(18)15(18)9-23-13-4-2-12(21)3-5-13/h1-7,14-15,22H,8-10H2/t14-,15-,18+/m0/s1
InChIKeySXVNDMHECZDJQS-RLFYNMQTSA-N
MW352.24 g/mol
LogP4.30
Rot. Bonds4

About (1S,5S,6S)-1-(3,4-dichlorophenyl)-6-[(4-fluorophenoxy)methyl]-3-azabicyclo[3.1.0]hexane

(1S,5S,6S)-1-(3,4-dichlorophenyl)-6-[(4-fluorophenoxy)methyl]-3-azabicyclo[3.1.0]hexane (PubChem CID 45380066) has the molecular formula C18H16Cl2FNO and a molecular weight of 352.24 g/mol. Its IUPAC name is (1S,5S,6S)-1-(3,4-dichlorophenyl)-6-[(4-fluorophenoxy)methyl]-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1S,5S,6S)-1-(3,4-dichlorophenyl)-6-[(4-fluorophenoxy)methyl]-3-azabicyclo[3.1.0]hexane
PubChem CID45380066
Molecular FormulaC18H16Cl2FNO
Molecular Weight352.24 g/mol
Exact Mass351.06
IUPAC Name(1S,5S,6S)-1-(3,4-dichlorophenyl)-6-[(4-fluorophenoxy)methyl]-3-azabicyclo[3.1.0]hexane
SMILESFc1ccc(OC[C@H]2[C@@H]3CNC[C@@]32c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C18H16Cl2FNO/c19-16-6-1-11(7-17(16)20)18-10-22-8-14(18)15(18)9-23-13-4-2-12(21)3-5-13/h1-7,14-15,22H,8-10H2/t14-,15-,18+/m0/s1
InChIKeySXVNDMHECZDJQS-RLFYNMQTSA-N
XLogP4.30
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.24
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,5S,6S)-1-(3,4-dichlorophenyl)-6-[(4-fluorophenoxy)methyl]-3-azabicyclo[3.1.0]hexane 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 (1S,5S,6S)-1-(3,4-dichlorophenyl)-6-[(4-fluorophenoxy)methyl]-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (1S,5S,6S)-1-(3,4-dichlorophenyl)-6-[(4-fluorophenoxy)methyl]-3-azabicyclo[3.1.0]hexane (CID 45380066) is (1S,5S,6S)-1-(3,4-dichlorophenyl)-6-[(4-fluorophenoxy)methyl]-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1S,5S,6S)-1-(3,4-dichlorophenyl)-6-[(4-fluorophenoxy)methyl]-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1S,5S,6S)-1-(3,4-dichlorophenyl)-6-[(4-fluorophenoxy)methyl]-3-azabicyclo[3.1.0]hexane is Fc1ccc(OC[C@H]2[C@@H]3CNC[C@@]32c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of (1S,5S,6S)-1-(3,4-dichlorophenyl)-6-[(4-fluorophenoxy)methyl]-3-azabicyclo[3.1.0]hexane?
The InChIKey is SXVNDMHECZDJQS-RLFYNMQTSA-N. The full InChI is InChI=1S/C18H16Cl2FNO/c19-16-6-1-11(7-17(16)20)18-10-22-8-14(18)15(18)9-23-13-4-2-12(21)3-5-13/h1-7,14-15,22H,8-10H2/t14-,15-,18+/m0/s1.
What are the key properties of (1S,5S,6S)-1-(3,4-dichlorophenyl)-6-[(4-fluorophenoxy)methyl]-3-azabicyclo[3.1.0]hexane?
(1S,5S,6S)-1-(3,4-dichlorophenyl)-6-[(4-fluorophenoxy)methyl]-3-azabicyclo[3.1.0]hexane has a molecular weight of 352.24 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6S)-1-(3,4-dichlorophenyl)-6-[(4-fluorophenoxy)methyl]-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 45380066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).