2-fluoro-4-methyl-N-(3-methylsulfonylpropyl)aniline

C11H16FNO2S — CID 63190667

IUPAC2-fluoro-4-methyl-N-(3-methylsulfonylpropyl)aniline
SMILESCc1ccc(NCCCS(C)(=O)=O)c(F)c1
InChIInChI=1S/C11H16FNO2S/c1-9-4-5-11(10(12)8-9)13-6-3-7-16(2,14)15/h4-5,8,13H,3,6-7H2,1-2H3
InChIKeyITJOSRRWPJISIC-UHFFFAOYSA-N
MW245.32 g/mol
LogP1.98
Rot. Bonds5

About 2-fluoro-4-methyl-N-(3-methylsulfonylpropyl)aniline

2-fluoro-4-methyl-N-(3-methylsulfonylpropyl)aniline (PubChem CID 63190667) has the molecular formula C11H16FNO2S and a molecular weight of 245.32 g/mol. Its IUPAC name is 2-fluoro-4-methyl-N-(3-methylsulfonylpropyl)aniline.

Molecular Properties

Compound Name2-fluoro-4-methyl-N-(3-methylsulfonylpropyl)aniline
PubChem CID63190667
Molecular FormulaC11H16FNO2S
Molecular Weight245.32 g/mol
Exact Mass245.09
IUPAC Name2-fluoro-4-methyl-N-(3-methylsulfonylpropyl)aniline
SMILESCc1ccc(NCCCS(C)(=O)=O)c(F)c1
InChIInChI=1S/C11H16FNO2S/c1-9-4-5-11(10(12)8-9)13-6-3-7-16(2,14)15/h4-5,8,13H,3,6-7H2,1-2H3
InChIKeyITJOSRRWPJISIC-UHFFFAOYSA-N
XLogP1.98
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-fluoro-4-methyl-N-(3-methylsulfonylpropyl)aniline 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-(2-tert-butylsulfonylethyl)-2-fluoro-4-methylaniline
CID 106723131
4-bromo-2-fluoro-N-(2-methylsulfonylethyl)aniline
CID 60916324
4-methyl-1-N-(2-methylsulfonylethyl)benzene-1,2-diamine
CID 60918123
4-methoxy-2-methyl-N-(3-methylsulfonylpropyl)aniline
CID 55160613
2-fluoro-4-methyl-N-(3-methylbutyl)aniline
CID 28877553
4-bromo-2,5-difluoro-N-(2-methylsulfonylethyl)aniline
CID 107611077
N-[(2,5-dimethylphenyl)methyl]-3-methylsulfonylpropan-1-amine
CID 54957844
4-chloro-2-N-methoxy-1-N-(3-methylsulfonylpropyl)benzene-1,2-diamine
CID 144745117
2-fluoro-6-(3-methylsulfonylpropylamino)benzoic acid
CID 79522433
5-chloro-2-(3-methylsulfonylpropylamino)benzonitrile
CID 62492983
2-bromo-5-chloro-N-(3-methylsulfonylpropyl)aniline
CID 81281116
3-fluoro-4-(4-methylpyrazol-1-yl)-N-(3-methylsulfonylpropyl)aniline
CID 84587885

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-methyl-N-(3-methylsulfonylpropyl)aniline?
The IUPAC name of 2-fluoro-4-methyl-N-(3-methylsulfonylpropyl)aniline (CID 63190667) is 2-fluoro-4-methyl-N-(3-methylsulfonylpropyl)aniline.
What is the SMILES notation for 2-fluoro-4-methyl-N-(3-methylsulfonylpropyl)aniline?
The canonical SMILES for 2-fluoro-4-methyl-N-(3-methylsulfonylpropyl)aniline is Cc1ccc(NCCCS(C)(=O)=O)c(F)c1.
What is the InChIKey of 2-fluoro-4-methyl-N-(3-methylsulfonylpropyl)aniline?
The InChIKey is ITJOSRRWPJISIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FNO2S/c1-9-4-5-11(10(12)8-9)13-6-3-7-16(2,14)15/h4-5,8,13H,3,6-7H2,1-2H3.
What are the key properties of 2-fluoro-4-methyl-N-(3-methylsulfonylpropyl)aniline?
2-fluoro-4-methyl-N-(3-methylsulfonylpropyl)aniline has a molecular weight of 245.32 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-methyl-N-(3-methylsulfonylpropyl)aniline is sourced from PubChem (CID 63190667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).