2-fluoro-N-[2-(3-methylbutylsulfonyl)ethyl]aniline

C13H20FNO2S — CID 107757775

IUPAC2-fluoro-N-[2-(3-methylbutylsulfonyl)ethyl]aniline
SMILESCC(C)CCS(=O)(=O)CCNc1ccccc1F
InChIInChI=1S/C13H20FNO2S/c1-11(2)7-9-18(16,17)10-8-15-13-6-4-3-5-12(13)14/h3-6,11,15H,7-10H2,1-2H3
InChIKeyPFKUYCLHSRLBRD-UHFFFAOYSA-N
MW273.37 g/mol
LogP2.70
Rot. Bonds7

About 2-fluoro-N-[2-(3-methylbutylsulfonyl)ethyl]aniline

2-fluoro-N-[2-(3-methylbutylsulfonyl)ethyl]aniline (PubChem CID 107757775) has the molecular formula C13H20FNO2S and a molecular weight of 273.37 g/mol. Its IUPAC name is 2-fluoro-N-[2-(3-methylbutylsulfonyl)ethyl]aniline.

Molecular Properties

Compound Name2-fluoro-N-[2-(3-methylbutylsulfonyl)ethyl]aniline
PubChem CID107757775
Molecular FormulaC13H20FNO2S
Molecular Weight273.37 g/mol
Exact Mass273.12
IUPAC Name2-fluoro-N-[2-(3-methylbutylsulfonyl)ethyl]aniline
SMILESCC(C)CCS(=O)(=O)CCNc1ccccc1F
InChIInChI=1S/C13H20FNO2S/c1-11(2)7-9-18(16,17)10-8-15-13-6-4-3-5-12(13)14/h3-6,11,15H,7-10H2,1-2H3
InChIKeyPFKUYCLHSRLBRD-UHFFFAOYSA-N
XLogP2.70
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.37
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-N-[2-(3-methylbutylsulfonyl)ethyl]aniline
CID 107757762
2-fluoro-N-[2-(2-methylbutylsulfonyl)ethyl]aniline
CID 107757559
2-N-(2-fluorophenyl)-1-N-(3-methylbutyl)benzene-1,2-diamine
CID 19043346
2-fluoro-N-(3-methoxy-3-methylbutyl)aniline
CID 102975543
N-(1-ethylsulfonylpropan-2-yl)-2-fluoroaniline
CID 115921635
2-(3-methylbutylamino)benzenesulfonamide
CID 43454227
N-(2-fluorophenyl)-N'-propan-2-yl-N'-propylethane-1,2-diamine
CID 55089691
3-fluoro-2-(3-methylbutylsulfonylmethyl)aniline
CID 107751676
N-(2-fluorophenyl)-N'-methyl-N'-(4-methylpentan-2-yl)ethane-1,2-diamine
CID 62558241
N-(3-ethylsulfonylpropyl)-2,3-difluoroaniline
CID 65092780
2-ethylsulfonyl-N-(4-methylpentyl)aniline
CID 54913636
2-(3-fluoro-2-methylanilino)ethanesulfonamide
CID 114384957

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[2-(3-methylbutylsulfonyl)ethyl]aniline?
The IUPAC name of 2-fluoro-N-[2-(3-methylbutylsulfonyl)ethyl]aniline (CID 107757775) is 2-fluoro-N-[2-(3-methylbutylsulfonyl)ethyl]aniline.
What is the SMILES notation for 2-fluoro-N-[2-(3-methylbutylsulfonyl)ethyl]aniline?
The canonical SMILES for 2-fluoro-N-[2-(3-methylbutylsulfonyl)ethyl]aniline is CC(C)CCS(=O)(=O)CCNc1ccccc1F.
What is the InChIKey of 2-fluoro-N-[2-(3-methylbutylsulfonyl)ethyl]aniline?
The InChIKey is PFKUYCLHSRLBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNO2S/c1-11(2)7-9-18(16,17)10-8-15-13-6-4-3-5-12(13)14/h3-6,11,15H,7-10H2,1-2H3.
What are the key properties of 2-fluoro-N-[2-(3-methylbutylsulfonyl)ethyl]aniline?
2-fluoro-N-[2-(3-methylbutylsulfonyl)ethyl]aniline has a molecular weight of 273.37 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[2-(3-methylbutylsulfonyl)ethyl]aniline is sourced from PubChem (CID 107757775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).