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

C13H18Cl2FNOS — CID 115894601

IUPACN-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-3-methylsulfinylbutan-1-amine
SMILESCC(NCCC(C)S(C)=O)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C13H18Cl2FNOS/c1-8(19(3)18)6-7-17-9(2)12-10(14)4-5-11(16)13(12)15/h4-5,8-9,17H,6-7H2,1-3H3
InChIKeyBGXWWQISVXFILY-UHFFFAOYSA-N
MW326.26 g/mol
LogP3.94
Rot. Bonds6

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

N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-3-methylsulfinylbutan-1-amine (PubChem CID 115894601) has the molecular formula C13H18Cl2FNOS and a molecular weight of 326.26 g/mol. Its IUPAC name is N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-3-methylsulfinylbutan-1-amine.

Molecular Properties

Compound NameN-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-3-methylsulfinylbutan-1-amine
PubChem CID115894601
Molecular FormulaC13H18Cl2FNOS
Molecular Weight326.26 g/mol
Exact Mass325.05
IUPAC NameN-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-3-methylsulfinylbutan-1-amine
SMILESCC(NCCC(C)S(C)=O)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C13H18Cl2FNOS/c1-8(19(3)18)6-7-17-9(2)12-10(14)4-5-11(16)13(12)15/h4-5,8-9,17H,6-7H2,1-3H3
InChIKeyBGXWWQISVXFILY-UHFFFAOYSA-N
XLogP3.94
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 53.94
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]-3-methylsulfinylbutan-1-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

N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-3-methylsulfinylpropan-1-amine
CID 113261722
3-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]-N,N-diethylpropanamide
CID 60925290
N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1-methylsulfinylpropan-2-amine
CID 113424478
N-[1-(3-fluoro-4-methylphenyl)ethyl]-3-methylsulfinylbutan-1-amine
CID 113348963
2-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]acetic acid
CID 43545181
N-[1-(3,5-difluorophenyl)ethyl]-3-methylsulfinylbutan-1-amine
CID 115894604
2-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]-N-propan-2-ylacetamide
CID 43567768
1-(2,6-dichloro-3-fluorophenyl)-N-(2-morpholin-4-ylethyl)ethanamine
CID 43545084
methyl 2-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]acetate
CID 43545015
2-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]-N-methylacetamide
CID 43545191
(3R)-N-[(1S)-1-(3-fluorophenyl)ethyl]-3-[(S)-methylsulfinyl]butan-1-amine
CID 97103906
1-(2,6-dichloro-3-fluorophenyl)-N-[2-(2-methylphenyl)ethyl]ethanamine
CID 79756688

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-3-methylsulfinylbutan-1-amine?
The IUPAC name of N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-3-methylsulfinylbutan-1-amine (CID 115894601) is N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-3-methylsulfinylbutan-1-amine.
What is the SMILES notation for N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-3-methylsulfinylbutan-1-amine?
The canonical SMILES for N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-3-methylsulfinylbutan-1-amine is CC(NCCC(C)S(C)=O)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-3-methylsulfinylbutan-1-amine?
The InChIKey is BGXWWQISVXFILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2FNOS/c1-8(19(3)18)6-7-17-9(2)12-10(14)4-5-11(16)13(12)15/h4-5,8-9,17H,6-7H2,1-3H3.
What are the key properties of N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-3-methylsulfinylbutan-1-amine?
N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-3-methylsulfinylbutan-1-amine has a molecular weight of 326.26 g/mol, XLogP of 3.94, 6 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]-3-methylsulfinylbutan-1-amine is sourced from PubChem (CID 115894601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).