[(3S)-5-(2-chloro-6-fluorophenyl)-7-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine

C15H12ClF2NO2 — CID 58733950

IUPAC[(3S)-5-(2-chloro-6-fluorophenyl)-7-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
SMILESNC[C@H]1COc2cc(F)cc(-c3c(F)cccc3Cl)c2O1
InChIInChI=1S/C15H12ClF2NO2/c16-11-2-1-3-12(18)14(11)10-4-8(17)5-13-15(10)21-9(6-19)7-20-13/h1-5,9H,6-7,19H2/t9-/m0/s1
InChIKeyLYXRXOSDBXCSMY-VIFPVBQESA-N
MW311.72 g/mol
LogP3.38
Rot. Bonds2

About [(3S)-5-(2-chloro-6-fluorophenyl)-7-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine

[(3S)-5-(2-chloro-6-fluorophenyl)-7-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine (PubChem CID 58733950) has the molecular formula C15H12ClF2NO2 and a molecular weight of 311.72 g/mol. Its IUPAC name is [(3S)-5-(2-chloro-6-fluorophenyl)-7-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine.

Molecular Properties

Compound Name[(3S)-5-(2-chloro-6-fluorophenyl)-7-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
PubChem CID58733950
Molecular FormulaC15H12ClF2NO2
Molecular Weight311.72 g/mol
Exact Mass311.05
IUPAC Name[(3S)-5-(2-chloro-6-fluorophenyl)-7-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
SMILESNC[C@H]1COc2cc(F)cc(-c3c(F)cccc3Cl)c2O1
InChIInChI=1S/C15H12ClF2NO2/c16-11-2-1-3-12(18)14(11)10-4-8(17)5-13-15(10)21-9(6-19)7-20-13/h1-5,9H,6-7,19H2/t9-/m0/s1
InChIKeyLYXRXOSDBXCSMY-VIFPVBQESA-N
XLogP3.38
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.72
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3S)-5-(2-chloro-6-fluorophenyl)-7-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine 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 [(3S)-5-(2-chloro-6-fluorophenyl)-7-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine?
The IUPAC name of [(3S)-5-(2-chloro-6-fluorophenyl)-7-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine (CID 58733950) is [(3S)-5-(2-chloro-6-fluorophenyl)-7-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine.
What is the SMILES notation for [(3S)-5-(2-chloro-6-fluorophenyl)-7-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine?
The canonical SMILES for [(3S)-5-(2-chloro-6-fluorophenyl)-7-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine is NC[C@H]1COc2cc(F)cc(-c3c(F)cccc3Cl)c2O1.
What is the InChIKey of [(3S)-5-(2-chloro-6-fluorophenyl)-7-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine?
The InChIKey is LYXRXOSDBXCSMY-VIFPVBQESA-N. The full InChI is InChI=1S/C15H12ClF2NO2/c16-11-2-1-3-12(18)14(11)10-4-8(17)5-13-15(10)21-9(6-19)7-20-13/h1-5,9H,6-7,19H2/t9-/m0/s1.
What are the key properties of [(3S)-5-(2-chloro-6-fluorophenyl)-7-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine?
[(3S)-5-(2-chloro-6-fluorophenyl)-7-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine has a molecular weight of 311.72 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-5-(2-chloro-6-fluorophenyl)-7-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine is sourced from PubChem (CID 58733950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).