4-ethylsulfonyl-1-(2-fluorophenyl)butan-1-amine

C12H18FNO2S — CID 65095963

IUPAC4-ethylsulfonyl-1-(2-fluorophenyl)butan-1-amine
SMILESCCS(=O)(=O)CCCC(N)c1ccccc1F
InChIInChI=1S/C12H18FNO2S/c1-2-17(15,16)9-5-8-12(14)10-6-3-4-7-11(10)13/h3-4,6-7,12H,2,5,8-9,14H2,1H3
InChIKeyQVLXZOBWAYLNMC-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.04
Rot. Bonds6

About 4-ethylsulfonyl-1-(2-fluorophenyl)butan-1-amine

4-ethylsulfonyl-1-(2-fluorophenyl)butan-1-amine (PubChem CID 65095963) has the molecular formula C12H18FNO2S and a molecular weight of 259.35 g/mol. Its IUPAC name is 4-ethylsulfonyl-1-(2-fluorophenyl)butan-1-amine.

Molecular Properties

Compound Name4-ethylsulfonyl-1-(2-fluorophenyl)butan-1-amine
PubChem CID65095963
Molecular FormulaC12H18FNO2S
Molecular Weight259.35 g/mol
Exact Mass259.10
IUPAC Name4-ethylsulfonyl-1-(2-fluorophenyl)butan-1-amine
SMILESCCS(=O)(=O)CCCC(N)c1ccccc1F
InChIInChI=1S/C12H18FNO2S/c1-2-17(15,16)9-5-8-12(14)10-6-3-4-7-11(10)13/h3-4,6-7,12H,2,5,8-9,14H2,1H3
InChIKeyQVLXZOBWAYLNMC-UHFFFAOYSA-N
XLogP2.04
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,6-difluorophenyl)-4-ethylsulfonylbutan-1-amine
CID 79522023
1-(5-bromo-2-fluorophenyl)-4-ethylsulfonylbutan-1-amine
CID 114894612
5-ethylsulfonyl-2-(2-fluorophenyl)-N-propan-2-ylpentan-1-amine
CID 79434387
1-(2-fluorophenyl)propan-1-amine
CID 18439474
(1R)-1-(2-fluorophenyl)-4-methylpentan-1-amine
CID 94457975
4-ethylsulfonyl-2-(2-fluorophenyl)butan-1-ol
CID 79448797
4-ethylsulfonyl-1-quinolin-5-ylbutan-1-amine
CID 105152572
5-amino-5-(2-fluorophenyl)pentan-2-one
CID 116940768
1-(2-fluorophenyl)-N',N'-dimethylpropane-1,3-diamine
CID 62644975
[5-ethylsulfonyl-1-(2-fluorophenyl)pentan-2-yl]hydrazine
CID 105206869
4-ethylsulfonyl-1-(3-fluoro-4-methoxyphenyl)butan-1-amine
CID 104986185
4-ethylsulfonyl-1-(2-fluoro-5-methylphenyl)butan-1-ol
CID 115803626

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-1-(2-fluorophenyl)butan-1-amine?
The IUPAC name of 4-ethylsulfonyl-1-(2-fluorophenyl)butan-1-amine (CID 65095963) is 4-ethylsulfonyl-1-(2-fluorophenyl)butan-1-amine.
What is the SMILES notation for 4-ethylsulfonyl-1-(2-fluorophenyl)butan-1-amine?
The canonical SMILES for 4-ethylsulfonyl-1-(2-fluorophenyl)butan-1-amine is CCS(=O)(=O)CCCC(N)c1ccccc1F.
What is the InChIKey of 4-ethylsulfonyl-1-(2-fluorophenyl)butan-1-amine?
The InChIKey is QVLXZOBWAYLNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO2S/c1-2-17(15,16)9-5-8-12(14)10-6-3-4-7-11(10)13/h3-4,6-7,12H,2,5,8-9,14H2,1H3.
What are the key properties of 4-ethylsulfonyl-1-(2-fluorophenyl)butan-1-amine?
4-ethylsulfonyl-1-(2-fluorophenyl)butan-1-amine has a molecular weight of 259.35 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-1-(2-fluorophenyl)butan-1-amine is sourced from PubChem (CID 65095963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).