1-(2,5-difluorophenyl)-2-(3-methylsulfonylpropylamino)ethanol

C12H17F2NO3S — CID 54905559

IUPAC1-(2,5-difluorophenyl)-2-(3-methylsulfonylpropylamino)ethanol
SMILESCS(=O)(=O)CCCNCC(O)c1cc(F)ccc1F
InChIInChI=1S/C12H17F2NO3S/c1-19(17,18)6-2-5-15-8-12(16)10-7-9(13)3-4-11(10)14/h3-4,7,12,15-16H,2,5-6,8H2,1H3
InChIKeyVMZLTTKZRWJYIJ-UHFFFAOYSA-N
MW293.33 g/mol
LogP1.02
Rot. Bonds7

About 1-(2,5-difluorophenyl)-2-(3-methylsulfonylpropylamino)ethanol

1-(2,5-difluorophenyl)-2-(3-methylsulfonylpropylamino)ethanol (PubChem CID 54905559) has the molecular formula C12H17F2NO3S and a molecular weight of 293.33 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)-2-(3-methylsulfonylpropylamino)ethanol.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)-2-(3-methylsulfonylpropylamino)ethanol
PubChem CID54905559
Molecular FormulaC12H17F2NO3S
Molecular Weight293.33 g/mol
Exact Mass293.09
IUPAC Name1-(2,5-difluorophenyl)-2-(3-methylsulfonylpropylamino)ethanol
SMILESCS(=O)(=O)CCCNCC(O)c1cc(F)ccc1F
InChIInChI=1S/C12H17F2NO3S/c1-19(17,18)6-2-5-15-8-12(16)10-7-9(13)3-4-11(10)14/h3-4,7,12,15-16H,2,5-6,8H2,1H3
InChIKeyVMZLTTKZRWJYIJ-UHFFFAOYSA-N
XLogP1.02
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 51.02
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-fluorophenyl)-2-(3-methylsulfonylpropylamino)ethanol
CID 54905464
1-(2,5-difluorophenyl)-2-(4-methylpentylamino)ethanol
CID 54893307
6-[[2-(2,5-difluorophenyl)-2-hydroxyethyl]amino]hexanoic acid
CID 82316123
1-(2,5-difluorophenyl)-2-(3-propoxypropylamino)ethanol
CID 82944241
1-(2,5-dichlorophenyl)-2-(2-methylsulfonylethylamino)ethanol
CID 54935215
1-(2,4-difluorophenyl)-2-(2-ethylsulfonylethylamino)ethanol
CID 103710489
1-(2,5-difluorophenyl)-2-(methylamino)ethanol
CID 60904118
(1S)-2-(3-methylsulfonylpropylamino)-1-phenylethanol
CID 93451131
1-(2-fluoro-5-methylphenyl)-4-methylsulfonylbutan-1-ol
CID 115780077
1-(2,5-difluorophenyl)-2-[2-(3-fluorophenyl)ethylamino]ethanol
CID 60908570
1-[[2-(2,5-difluorophenyl)-2-hydroxyethyl]amino]-3-ethylpentan-2-ol
CID 106285464
4-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]butanamide
CID 54937600

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)-2-(3-methylsulfonylpropylamino)ethanol?
The IUPAC name of 1-(2,5-difluorophenyl)-2-(3-methylsulfonylpropylamino)ethanol (CID 54905559) is 1-(2,5-difluorophenyl)-2-(3-methylsulfonylpropylamino)ethanol.
What is the SMILES notation for 1-(2,5-difluorophenyl)-2-(3-methylsulfonylpropylamino)ethanol?
The canonical SMILES for 1-(2,5-difluorophenyl)-2-(3-methylsulfonylpropylamino)ethanol is CS(=O)(=O)CCCNCC(O)c1cc(F)ccc1F.
What is the InChIKey of 1-(2,5-difluorophenyl)-2-(3-methylsulfonylpropylamino)ethanol?
The InChIKey is VMZLTTKZRWJYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO3S/c1-19(17,18)6-2-5-15-8-12(16)10-7-9(13)3-4-11(10)14/h3-4,7,12,15-16H,2,5-6,8H2,1H3.
What are the key properties of 1-(2,5-difluorophenyl)-2-(3-methylsulfonylpropylamino)ethanol?
1-(2,5-difluorophenyl)-2-(3-methylsulfonylpropylamino)ethanol has a molecular weight of 293.33 g/mol, XLogP of 1.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)-2-(3-methylsulfonylpropylamino)ethanol is sourced from PubChem (CID 54905559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).