1-[3,5-difluoro-4-(2-methylsulfonylethylsulfanyl)phenyl]butan-2-amine

C13H19F2NO2S2 — CID 63835376

IUPAC1-[3,5-difluoro-4-(2-methylsulfonylethylsulfanyl)phenyl]butan-2-amine
SMILESCCC(N)Cc1cc(F)c(SCCS(C)(=O)=O)c(F)c1
InChIInChI=1S/C13H19F2NO2S2/c1-3-10(16)6-9-7-11(14)13(12(15)8-9)19-4-5-20(2,17)18/h7-8,10H,3-6,16H2,1-2H3
InChIKeyMAUHDOGZGUYIGX-UHFFFAOYSA-N
MW323.43 g/mol
LogP2.38
Rot. Bonds7

About 1-[3,5-difluoro-4-(2-methylsulfonylethylsulfanyl)phenyl]butan-2-amine

1-[3,5-difluoro-4-(2-methylsulfonylethylsulfanyl)phenyl]butan-2-amine (PubChem CID 63835376) has the molecular formula C13H19F2NO2S2 and a molecular weight of 323.43 g/mol. Its IUPAC name is 1-[3,5-difluoro-4-(2-methylsulfonylethylsulfanyl)phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[3,5-difluoro-4-(2-methylsulfonylethylsulfanyl)phenyl]butan-2-amine
PubChem CID63835376
Molecular FormulaC13H19F2NO2S2
Molecular Weight323.43 g/mol
Exact Mass323.08
IUPAC Name1-[3,5-difluoro-4-(2-methylsulfonylethylsulfanyl)phenyl]butan-2-amine
SMILESCCC(N)Cc1cc(F)c(SCCS(C)(=O)=O)c(F)c1
InChIInChI=1S/C13H19F2NO2S2/c1-3-10(16)6-9-7-11(14)13(12(15)8-9)19-4-5-20(2,17)18/h7-8,10H,3-6,16H2,1-2H3
InChIKeyMAUHDOGZGUYIGX-UHFFFAOYSA-N
XLogP2.38
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[3,5-difluoro-4-(2-methylsulfonylethylsulfanyl)phenyl]butan-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

1-[3,5-difluoro-4-(3-methylsulfonylpropoxy)phenyl]butan-2-amine
CID 79882804
3,5-difluoro-4-(2-methylsulfonylethylsulfanyl)benzonitrile
CID 81283216
3,5-difluoro-4-(2-propylsulfonylethylsulfanyl)aniline
CID 106728925
1-[3,5-dimethyl-4-(2-methylsulfonylethoxy)phenyl]butan-2-amine
CID 60915943
4-(2-aminobutyl)-2,6-difluoro-N-methyl-N-propan-2-ylaniline
CID 63787264
1-[3,5-difluoro-4-(1,3-oxazol-2-ylsulfanyl)phenyl]butan-2-amine
CID 106927064
1-[3,5-difluoro-4-(3-methylphenyl)sulfanylphenyl]butan-2-amine
CID 63818193
1-(4-tert-butylsulfanyl-3-fluorophenyl)butan-2-amine
CID 55237979
4-(2-aminobutyl)-2-fluoro-6-methoxyphenol;hydrochloride
CID 170889186
1-(4-butan-2-yloxy-3,5-difluorophenyl)butan-2-amine
CID 79887538
4-(2-aminobutyl)-2,6-difluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline
CID 115988051
1-[3-fluoro-4-(2-propan-2-ylsulfonylethoxy)phenyl]butan-2-amine
CID 107693431

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-difluoro-4-(2-methylsulfonylethylsulfanyl)phenyl]butan-2-amine?
The IUPAC name of 1-[3,5-difluoro-4-(2-methylsulfonylethylsulfanyl)phenyl]butan-2-amine (CID 63835376) is 1-[3,5-difluoro-4-(2-methylsulfonylethylsulfanyl)phenyl]butan-2-amine.
What is the SMILES notation for 1-[3,5-difluoro-4-(2-methylsulfonylethylsulfanyl)phenyl]butan-2-amine?
The canonical SMILES for 1-[3,5-difluoro-4-(2-methylsulfonylethylsulfanyl)phenyl]butan-2-amine is CCC(N)Cc1cc(F)c(SCCS(C)(=O)=O)c(F)c1.
What is the InChIKey of 1-[3,5-difluoro-4-(2-methylsulfonylethylsulfanyl)phenyl]butan-2-amine?
The InChIKey is MAUHDOGZGUYIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NO2S2/c1-3-10(16)6-9-7-11(14)13(12(15)8-9)19-4-5-20(2,17)18/h7-8,10H,3-6,16H2,1-2H3.
What are the key properties of 1-[3,5-difluoro-4-(2-methylsulfonylethylsulfanyl)phenyl]butan-2-amine?
1-[3,5-difluoro-4-(2-methylsulfonylethylsulfanyl)phenyl]butan-2-amine has a molecular weight of 323.43 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-difluoro-4-(2-methylsulfonylethylsulfanyl)phenyl]butan-2-amine is sourced from PubChem (CID 63835376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).