1-(2,4-difluoro-5-methylphenyl)-4-methylsulfonylbutan-1-amine

C12H17F2NO2S — CID 115820220

IUPAC1-(2,4-difluoro-5-methylphenyl)-4-methylsulfonylbutan-1-amine
SMILESCc1cc(C(N)CCCS(C)(=O)=O)c(F)cc1F
InChIInChI=1S/C12H17F2NO2S/c1-8-6-9(11(14)7-10(8)13)12(15)4-3-5-18(2,16)17/h6-7,12H,3-5,15H2,1-2H3
InChIKeyYCCYNMJZKPGEGV-UHFFFAOYSA-N
MW277.34 g/mol
LogP2.10
Rot. Bonds5

About 1-(2,4-difluoro-5-methylphenyl)-4-methylsulfonylbutan-1-amine

1-(2,4-difluoro-5-methylphenyl)-4-methylsulfonylbutan-1-amine (PubChem CID 115820220) has the molecular formula C12H17F2NO2S and a molecular weight of 277.34 g/mol. Its IUPAC name is 1-(2,4-difluoro-5-methylphenyl)-4-methylsulfonylbutan-1-amine.

Molecular Properties

Compound Name1-(2,4-difluoro-5-methylphenyl)-4-methylsulfonylbutan-1-amine
PubChem CID115820220
Molecular FormulaC12H17F2NO2S
Molecular Weight277.34 g/mol
Exact Mass277.09
IUPAC Name1-(2,4-difluoro-5-methylphenyl)-4-methylsulfonylbutan-1-amine
SMILESCc1cc(C(N)CCCS(C)(=O)=O)c(F)cc1F
InChIInChI=1S/C12H17F2NO2S/c1-8-6-9(11(14)7-10(8)13)12(15)4-3-5-18(2,16)17/h6-7,12H,3-5,15H2,1-2H3
InChIKeyYCCYNMJZKPGEGV-UHFFFAOYSA-N
XLogP2.10
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(2,4-difluoro-5-methylphenyl)-4-methylsulfonylbutan-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

1-(2,4-difluoro-5-methylphenyl)decan-1-amine
CID 79723933
1-(2,5-difluoro-4-methylphenyl)heptan-1-amine
CID 114752602
1-(4-bromo-2-fluorophenyl)-3-methylsulfonylpropan-1-amine
CID 114905996
1-(2,4-difluoro-5-methylphenyl)-4-methylpent-4-en-1-amine
CID 105039225
1-(5-bromo-2-fluorophenyl)-4-ethylsulfonylbutan-1-amine
CID 114894612
1-(2,4-difluoro-5-methylphenyl)-3-methylbutan-1-amine
CID 79724390
1-(2-fluoro-5-methylphenyl)-4-methylsulfonylbutan-1-ol
CID 115780077
4-ethylsulfonyl-1-(2-fluorophenyl)butan-1-amine
CID 65095963
1-(4-bromo-3-fluorophenyl)-4-methylsulfonylbutan-1-amine
CID 115821022
2-amino-2-(2-fluoro-4,5-dimethylphenyl)ethanol
CID 84769051
1-(2,4-difluorophenyl)-5-methylsulfonylpentan-2-amine
CID 64558701
1-(3-ethyl-6-methylpyridazin-4-yl)-4-methylsulfonylbutan-1-amine
CID 105113206

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluoro-5-methylphenyl)-4-methylsulfonylbutan-1-amine?
The IUPAC name of 1-(2,4-difluoro-5-methylphenyl)-4-methylsulfonylbutan-1-amine (CID 115820220) is 1-(2,4-difluoro-5-methylphenyl)-4-methylsulfonylbutan-1-amine.
What is the SMILES notation for 1-(2,4-difluoro-5-methylphenyl)-4-methylsulfonylbutan-1-amine?
The canonical SMILES for 1-(2,4-difluoro-5-methylphenyl)-4-methylsulfonylbutan-1-amine is Cc1cc(C(N)CCCS(C)(=O)=O)c(F)cc1F.
What is the InChIKey of 1-(2,4-difluoro-5-methylphenyl)-4-methylsulfonylbutan-1-amine?
The InChIKey is YCCYNMJZKPGEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO2S/c1-8-6-9(11(14)7-10(8)13)12(15)4-3-5-18(2,16)17/h6-7,12H,3-5,15H2,1-2H3.
What are the key properties of 1-(2,4-difluoro-5-methylphenyl)-4-methylsulfonylbutan-1-amine?
1-(2,4-difluoro-5-methylphenyl)-4-methylsulfonylbutan-1-amine has a molecular weight of 277.34 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluoro-5-methylphenyl)-4-methylsulfonylbutan-1-amine is sourced from PubChem (CID 115820220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).