1-(4-methylsulfonylphenyl)-2-(4,4,4-trifluorobutylamino)ethanol

C13H18F3NO3S — CID 115518341

IUPAC1-(4-methylsulfonylphenyl)-2-(4,4,4-trifluorobutylamino)ethanol
SMILESCS(=O)(=O)c1ccc(C(O)CNCCCC(F)(F)F)cc1
InChIInChI=1S/C13H18F3NO3S/c1-21(19,20)11-5-3-10(4-6-11)12(18)9-17-8-2-7-13(14,15)16/h3-6,12,17-18H,2,7-9H2,1H3
InChIKeyHFWPAYRLYWILMY-UHFFFAOYSA-N
MW325.35 g/mol
LogP2.06
Rot. Bonds7

About 1-(4-methylsulfonylphenyl)-2-(4,4,4-trifluorobutylamino)ethanol

1-(4-methylsulfonylphenyl)-2-(4,4,4-trifluorobutylamino)ethanol (PubChem CID 115518341) has the molecular formula C13H18F3NO3S and a molecular weight of 325.35 g/mol. Its IUPAC name is 1-(4-methylsulfonylphenyl)-2-(4,4,4-trifluorobutylamino)ethanol.

Molecular Properties

Compound Name1-(4-methylsulfonylphenyl)-2-(4,4,4-trifluorobutylamino)ethanol
PubChem CID115518341
Molecular FormulaC13H18F3NO3S
Molecular Weight325.35 g/mol
Exact Mass325.10
IUPAC Name1-(4-methylsulfonylphenyl)-2-(4,4,4-trifluorobutylamino)ethanol
SMILESCS(=O)(=O)c1ccc(C(O)CNCCCC(F)(F)F)cc1
InChIInChI=1S/C13H18F3NO3S/c1-21(19,20)11-5-3-10(4-6-11)12(18)9-17-8-2-7-13(14,15)16/h3-6,12,17-18H,2,7-9H2,1H3
InChIKeyHFWPAYRLYWILMY-UHFFFAOYSA-N
XLogP2.06
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 52.06
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

2-(4-methylpentylamino)-1-(4-methylsulfonylphenyl)ethanol
CID 60969570
2-(5-methylhexylamino)-1-(4-methylsulfonylphenyl)ethanol
CID 115325590
4-[[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]amino]butanamide
CID 60909521
1-[4-(2-methylpropyl)phenyl]-2-(4,4,4-trifluorobutylamino)ethanol
CID 115518399
1-(4-methylsulfonylphenyl)-2-(2-propan-2-yloxyethylamino)ethanol
CID 104760199
1-(4-propan-2-ylphenyl)-2-(3,3,3-trifluoropropylamino)ethanol
CID 63227305
1-thiophen-3-yl-2-(4,4,4-trifluorobutylamino)ethanol
CID 106435115
2-[[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]amino]acetamide
CID 60900367
(1R)-1-(4-methylsulfonylphenyl)-2-(2-thiophen-2-ylethylamino)ethanol
CID 93384250
2-(3-ethylpentan-3-ylamino)-1-(4-methylsulfonylphenyl)ethanol
CID 65039226
1-(4-methylsulfonylphenyl)-2-[(4-propan-2-ylphenyl)methylamino]ethanol
CID 166178913
4-[[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]amino]-3-methylbutan-1-ol
CID 66090470

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfonylphenyl)-2-(4,4,4-trifluorobutylamino)ethanol?
The IUPAC name of 1-(4-methylsulfonylphenyl)-2-(4,4,4-trifluorobutylamino)ethanol (CID 115518341) is 1-(4-methylsulfonylphenyl)-2-(4,4,4-trifluorobutylamino)ethanol.
What is the SMILES notation for 1-(4-methylsulfonylphenyl)-2-(4,4,4-trifluorobutylamino)ethanol?
The canonical SMILES for 1-(4-methylsulfonylphenyl)-2-(4,4,4-trifluorobutylamino)ethanol is CS(=O)(=O)c1ccc(C(O)CNCCCC(F)(F)F)cc1.
What is the InChIKey of 1-(4-methylsulfonylphenyl)-2-(4,4,4-trifluorobutylamino)ethanol?
The InChIKey is HFWPAYRLYWILMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO3S/c1-21(19,20)11-5-3-10(4-6-11)12(18)9-17-8-2-7-13(14,15)16/h3-6,12,17-18H,2,7-9H2,1H3.
What are the key properties of 1-(4-methylsulfonylphenyl)-2-(4,4,4-trifluorobutylamino)ethanol?
1-(4-methylsulfonylphenyl)-2-(4,4,4-trifluorobutylamino)ethanol has a molecular weight of 325.35 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfonylphenyl)-2-(4,4,4-trifluorobutylamino)ethanol is sourced from PubChem (CID 115518341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).