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

C15H12Cl2FNO2 — CID 12002130

IUPAC[(3S)-5-(2,4-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
SMILESNC[C@H]1COc2ccc(F)c(-c3ccc(Cl)cc3Cl)c2O1
InChIInChI=1S/C15H12Cl2FNO2/c16-8-1-2-10(11(17)5-8)14-12(18)3-4-13-15(14)21-9(6-19)7-20-13/h1-5,9H,6-7,19H2/t9-/m0/s1
InChIKeyDHCURRKVLSQIOB-VIFPVBQESA-N
MW328.17 g/mol
LogP3.90
Rot. Bonds2

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

[(3S)-5-(2,4-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine (PubChem CID 12002130) has the molecular formula C15H12Cl2FNO2 and a molecular weight of 328.17 g/mol. Its IUPAC name is [(3S)-5-(2,4-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine.

Molecular Properties

Compound Name[(3S)-5-(2,4-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
PubChem CID12002130
Molecular FormulaC15H12Cl2FNO2
Molecular Weight328.17 g/mol
Exact Mass327.02
IUPAC Name[(3S)-5-(2,4-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
SMILESNC[C@H]1COc2ccc(F)c(-c3ccc(Cl)cc3Cl)c2O1
InChIInChI=1S/C15H12Cl2FNO2/c16-8-1-2-10(11(17)5-8)14-12(18)3-4-13-15(14)21-9(6-19)7-20-13/h1-5,9H,6-7,19H2/t9-/m0/s1
InChIKeyDHCURRKVLSQIOB-VIFPVBQESA-N
XLogP3.90
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.17
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3S)-5-(2,4-dichlorophenyl)-6-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-(2,4-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine?
The IUPAC name of [(3S)-5-(2,4-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine (CID 12002130) is [(3S)-5-(2,4-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine.
What is the SMILES notation for [(3S)-5-(2,4-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine?
The canonical SMILES for [(3S)-5-(2,4-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine is NC[C@H]1COc2ccc(F)c(-c3ccc(Cl)cc3Cl)c2O1.
What is the InChIKey of [(3S)-5-(2,4-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine?
The InChIKey is DHCURRKVLSQIOB-VIFPVBQESA-N. The full InChI is InChI=1S/C15H12Cl2FNO2/c16-8-1-2-10(11(17)5-8)14-12(18)3-4-13-15(14)21-9(6-19)7-20-13/h1-5,9H,6-7,19H2/t9-/m0/s1.
What are the key properties of [(3S)-5-(2,4-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine?
[(3S)-5-(2,4-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine has a molecular weight of 328.17 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-5-(2,4-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine is sourced from PubChem (CID 12002130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).