3-fluoro-2-(3-methylbutylsulfonylmethyl)aniline

C12H18FNO2S — CID 107751676

IUPAC3-fluoro-2-(3-methylbutylsulfonylmethyl)aniline
SMILESCC(C)CCS(=O)(=O)Cc1c(N)cccc1F
InChIInChI=1S/C12H18FNO2S/c1-9(2)6-7-17(15,16)8-10-11(13)4-3-5-12(10)14/h3-5,9H,6-8,14H2,1-2H3
InChIKeyOOIJLRMFEGLVOR-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.37
Rot. Bonds5

About 3-fluoro-2-(3-methylbutylsulfonylmethyl)aniline

3-fluoro-2-(3-methylbutylsulfonylmethyl)aniline (PubChem CID 107751676) has the molecular formula C12H18FNO2S and a molecular weight of 259.35 g/mol. Its IUPAC name is 3-fluoro-2-(3-methylbutylsulfonylmethyl)aniline.

Molecular Properties

Compound Name3-fluoro-2-(3-methylbutylsulfonylmethyl)aniline
PubChem CID107751676
Molecular FormulaC12H18FNO2S
Molecular Weight259.35 g/mol
Exact Mass259.10
IUPAC Name3-fluoro-2-(3-methylbutylsulfonylmethyl)aniline
SMILESCC(C)CCS(=O)(=O)Cc1c(N)cccc1F
InChIInChI=1S/C12H18FNO2S/c1-9(2)6-7-17(15,16)8-10-11(13)4-3-5-12(10)14/h3-5,9H,6-8,14H2,1-2H3
InChIKeyOOIJLRMFEGLVOR-UHFFFAOYSA-N
XLogP2.37
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[ethyl(2-methylpropyl)amino]methyl]-3-fluoroaniline
CID 63330668
2-[2-(3-methylbutylsulfonyl)ethyl]aniline
CID 107751691
3-chloro-2-(2-methylpropylsulfonylmethyl)aniline
CID 63745299
3-[(2,6-difluorophenyl)methylsulfonyl]butan-1-amine
CID 114935259
[2-fluoro-5-(3-methylbutylsulfonylmethyl)phenyl]methanamine
CID 107881607
2-fluoro-N-[2-(3-methylbutylsulfonyl)ethyl]aniline
CID 107757775
azane;2-ethyl-3-fluoroaniline
CID 68647628
3-[(2-fluorophenyl)methylsulfonyl]-N-(3-methylbutyl)propanamide
CID 5177297
3-[(2-chloro-6-fluorophenyl)methylsulfonyl]-2-methylpropan-1-amine
CID 81202290
3-fluoro-2-propan-2-ylsulfonylaniline
CID 130526460
3-chloro-2-(2-methylsulfonylethylsulfonylmethyl)aniline
CID 55242259
3-bromo-2-(propylsulfonylmethyl)aniline
CID 43444822

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-(3-methylbutylsulfonylmethyl)aniline?
The IUPAC name of 3-fluoro-2-(3-methylbutylsulfonylmethyl)aniline (CID 107751676) is 3-fluoro-2-(3-methylbutylsulfonylmethyl)aniline.
What is the SMILES notation for 3-fluoro-2-(3-methylbutylsulfonylmethyl)aniline?
The canonical SMILES for 3-fluoro-2-(3-methylbutylsulfonylmethyl)aniline is CC(C)CCS(=O)(=O)Cc1c(N)cccc1F.
What is the InChIKey of 3-fluoro-2-(3-methylbutylsulfonylmethyl)aniline?
The InChIKey is OOIJLRMFEGLVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO2S/c1-9(2)6-7-17(15,16)8-10-11(13)4-3-5-12(10)14/h3-5,9H,6-8,14H2,1-2H3.
What are the key properties of 3-fluoro-2-(3-methylbutylsulfonylmethyl)aniline?
3-fluoro-2-(3-methylbutylsulfonylmethyl)aniline has a molecular weight of 259.35 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-(3-methylbutylsulfonylmethyl)aniline is sourced from PubChem (CID 107751676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).