N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1-methylsulfinylpropan-2-amine

C12H16Cl2FNOS — CID 113424478

IUPACN-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1-methylsulfinylpropan-2-amine
SMILESCC(CS(C)=O)NC(C)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C12H16Cl2FNOS/c1-7(6-18(3)17)16-8(2)11-9(13)4-5-10(15)12(11)14/h4-5,7-8,16H,6H2,1-3H3
InChIKeyRCSJSDIIOBDGDG-UHFFFAOYSA-N
MW312.24 g/mol
LogP3.55
Rot. Bonds5

About N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1-methylsulfinylpropan-2-amine

N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1-methylsulfinylpropan-2-amine (PubChem CID 113424478) has the molecular formula C12H16Cl2FNOS and a molecular weight of 312.24 g/mol. Its IUPAC name is N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1-methylsulfinylpropan-2-amine.

Molecular Properties

Compound NameN-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1-methylsulfinylpropan-2-amine
PubChem CID113424478
Molecular FormulaC12H16Cl2FNOS
Molecular Weight312.24 g/mol
Exact Mass311.03
IUPAC NameN-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1-methylsulfinylpropan-2-amine
SMILESCC(CS(C)=O)NC(C)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C12H16Cl2FNOS/c1-7(6-18(3)17)16-8(2)11-9(13)4-5-10(15)12(11)14/h4-5,7-8,16H,6H2,1-3H3
InChIKeyRCSJSDIIOBDGDG-UHFFFAOYSA-N
XLogP3.55
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.24
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1-methylsulfinylpropan-2-amine 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

2-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1-N,1-N-dimethylpropane-1,2-diamine
CID 82945746
N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-3-methylsulfinylpropan-1-amine
CID 113261722
1-cyclopropyl-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]propan-2-amine
CID 63989941
N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-3-methylsulfinylbutan-1-amine
CID 115894601
N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1-phenylpropan-1-amine
CID 63478494
N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]but-3-yn-2-amine
CID 114415090
2-[1-(1-methylsulfinylpropan-2-ylamino)ethyl]benzene-1,3-diol
CID 107711277
1-(2,6-dichloro-3-fluorophenyl)-N-(dicyclopropylmethyl)ethanamine
CID 43545128
2-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1-N,1-N,3-trimethylbutane-1,2-diamine
CID 63454265
2-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]acetic acid
CID 43545181
N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2,2-diethoxyethanamine
CID 79548563
2-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]-N-propan-2-ylacetamide
CID 43567768

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1-methylsulfinylpropan-2-amine?
The IUPAC name of N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1-methylsulfinylpropan-2-amine (CID 113424478) is N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1-methylsulfinylpropan-2-amine.
What is the SMILES notation for N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1-methylsulfinylpropan-2-amine?
The canonical SMILES for N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1-methylsulfinylpropan-2-amine is CC(CS(C)=O)NC(C)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1-methylsulfinylpropan-2-amine?
The InChIKey is RCSJSDIIOBDGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2FNOS/c1-7(6-18(3)17)16-8(2)11-9(13)4-5-10(15)12(11)14/h4-5,7-8,16H,6H2,1-3H3.
What are the key properties of N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1-methylsulfinylpropan-2-amine?
N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1-methylsulfinylpropan-2-amine has a molecular weight of 312.24 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1-methylsulfinylpropan-2-amine is sourced from PubChem (CID 113424478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).