1-(2-fluorophenyl)-2-(3-methylsulfonylpropylamino)ethanol

C12H18FNO3S — CID 54905464

IUPAC1-(2-fluorophenyl)-2-(3-methylsulfonylpropylamino)ethanol
SMILESCS(=O)(=O)CCCNCC(O)c1ccccc1F
InChIInChI=1S/C12H18FNO3S/c1-18(16,17)8-4-7-14-9-12(15)10-5-2-3-6-11(10)13/h2-3,5-6,12,14-15H,4,7-9H2,1H3
InChIKeyKUCIVKPXTRODME-UHFFFAOYSA-N
MW275.34 g/mol
LogP0.88
Rot. Bonds7

About 1-(2-fluorophenyl)-2-(3-methylsulfonylpropylamino)ethanol

1-(2-fluorophenyl)-2-(3-methylsulfonylpropylamino)ethanol (PubChem CID 54905464) has the molecular formula C12H18FNO3S and a molecular weight of 275.34 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-2-(3-methylsulfonylpropylamino)ethanol.

Molecular Properties

Compound Name1-(2-fluorophenyl)-2-(3-methylsulfonylpropylamino)ethanol
PubChem CID54905464
Molecular FormulaC12H18FNO3S
Molecular Weight275.34 g/mol
Exact Mass275.10
IUPAC Name1-(2-fluorophenyl)-2-(3-methylsulfonylpropylamino)ethanol
SMILESCS(=O)(=O)CCCNCC(O)c1ccccc1F
InChIInChI=1S/C12H18FNO3S/c1-18(16,17)8-4-7-14-9-12(15)10-5-2-3-6-11(10)13/h2-3,5-6,12,14-15H,4,7-9H2,1H3
InChIKeyKUCIVKPXTRODME-UHFFFAOYSA-N
XLogP0.88
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-difluorophenyl)-2-(3-methylsulfonylpropylamino)ethanol
CID 54905559
5-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]pentan-2-ol
CID 106131230
(1S)-2-(3-methylsulfonylpropylamino)-1-phenylethanol
CID 93451131
N-[1-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]-2-methylpropan-2-yl]methanesulfonamide
CID 63859862
2-[2-[ethyl(methyl)amino]ethylamino]-1-(2-fluorophenyl)ethanol
CID 62640651
1-(2-fluorophenyl)-2-[(3-methyl-2-propan-2-ylbutyl)amino]ethanol
CID 102905547
1-(2-fluorophenyl)-2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]ethanol
CID 79358145
1-(2-fluorophenyl)-2-[(1-methylcyclopropyl)methylamino]ethanol
CID 107165971
ethyl 2-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]acetate
CID 54937977
1-(2-fluorophenyl)-2-[2-(trifluoromethylsulfanyl)ethylamino]ethanol
CID 114187759
2-(2-fluorophenyl)-5-methylsulfonylpentanoic acid
CID 79438900
2-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]-N-propylacetamide
CID 54938683

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-2-(3-methylsulfonylpropylamino)ethanol?
The IUPAC name of 1-(2-fluorophenyl)-2-(3-methylsulfonylpropylamino)ethanol (CID 54905464) is 1-(2-fluorophenyl)-2-(3-methylsulfonylpropylamino)ethanol.
What is the SMILES notation for 1-(2-fluorophenyl)-2-(3-methylsulfonylpropylamino)ethanol?
The canonical SMILES for 1-(2-fluorophenyl)-2-(3-methylsulfonylpropylamino)ethanol is CS(=O)(=O)CCCNCC(O)c1ccccc1F.
What is the InChIKey of 1-(2-fluorophenyl)-2-(3-methylsulfonylpropylamino)ethanol?
The InChIKey is KUCIVKPXTRODME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO3S/c1-18(16,17)8-4-7-14-9-12(15)10-5-2-3-6-11(10)13/h2-3,5-6,12,14-15H,4,7-9H2,1H3.
What are the key properties of 1-(2-fluorophenyl)-2-(3-methylsulfonylpropylamino)ethanol?
1-(2-fluorophenyl)-2-(3-methylsulfonylpropylamino)ethanol has a molecular weight of 275.34 g/mol, XLogP of 0.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-2-(3-methylsulfonylpropylamino)ethanol is sourced from PubChem (CID 54905464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).