1,1,1-trifluoro-3-(2-methylsulfonylethylamino)propan-2-ol

C6H12F3NO3S — CID 63900449

IUPAC1,1,1-trifluoro-3-(2-methylsulfonylethylamino)propan-2-ol
SMILESCS(=O)(=O)CCNCC(O)C(F)(F)F
InChIInChI=1S/C6H12F3NO3S/c1-14(12,13)3-2-10-4-5(11)6(7,8)9/h5,10-11H,2-4H2,1H3
InChIKeyCHPKJTJFOXKEGT-UHFFFAOYSA-N
MW235.23 g/mol
LogP-0.46
Rot. Bonds5

About 1,1,1-trifluoro-3-(2-methylsulfonylethylamino)propan-2-ol

1,1,1-trifluoro-3-(2-methylsulfonylethylamino)propan-2-ol (PubChem CID 63900449) has the molecular formula C6H12F3NO3S and a molecular weight of 235.23 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-(2-methylsulfonylethylamino)propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-(2-methylsulfonylethylamino)propan-2-ol
PubChem CID63900449
Molecular FormulaC6H12F3NO3S
Molecular Weight235.23 g/mol
Exact Mass235.05
IUPAC Name1,1,1-trifluoro-3-(2-methylsulfonylethylamino)propan-2-ol
SMILESCS(=O)(=O)CCNCC(O)C(F)(F)F
InChIInChI=1S/C6H12F3NO3S/c1-14(12,13)3-2-10-4-5(11)6(7,8)9/h5,10-11H,2-4H2,1H3
InChIKeyCHPKJTJFOXKEGT-UHFFFAOYSA-N
XLogP-0.46
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.23
LogP ≤ 5-0.46
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-({3-[(3,3,3-Trifluoropropyl)sulphonyl]propyl}amino)ethanol
CID 86696813
2-[4-(4,4,4-Trifluorobutylsulfonyl)butylamino]ethanol
CID 86696835
(2S)-1-[4-(4,4,4-trifluorobutylsulfonyl)butylamino]propan-2-ol
CID 86696837
(2R)-1-[4-(4,4,4-trifluorobutylsulfonyl)butylamino]propan-2-ol
CID 86696838
2-[3-(4,4,4-Trifluorobutylsulfonyl)propylamino]ethanol
CID 86696839
1-[4-(4,4,4-Trifluorobutylsulfonyl)butylamino]propan-2-ol
CID 88547182
1-[3-(3,3,3-Trifluoropropylsulfonyl)propylamino]butan-2-ol
CID 123736657
1,1-Dioxo-4-(2,2,2-trifluoroethylamino)thiolan-3-ol
CID 60665999
1,1,1-Trifluoro-3-(3-methylsulfanylpropylamino)propan-2-ol
CID 61529703
1,1-Dioxo-4-(3,3,3-trifluoropropylamino)thiolan-3-ol
CID 63226280
3-[(1,1-Dioxothiolan-3-yl)amino]-1,1,1-trifluoropropan-2-ol
CID 63899617
3-[(1,1-Dioxothian-4-yl)amino]-1,1,1-trifluoropropan-2-ol
CID 63899631

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-(2-methylsulfonylethylamino)propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-(2-methylsulfonylethylamino)propan-2-ol (CID 63900449) is 1,1,1-trifluoro-3-(2-methylsulfonylethylamino)propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-(2-methylsulfonylethylamino)propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-(2-methylsulfonylethylamino)propan-2-ol is CS(=O)(=O)CCNCC(O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-(2-methylsulfonylethylamino)propan-2-ol?
The InChIKey is CHPKJTJFOXKEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12F3NO3S/c1-14(12,13)3-2-10-4-5(11)6(7,8)9/h5,10-11H,2-4H2,1H3.
What are the key properties of 1,1,1-trifluoro-3-(2-methylsulfonylethylamino)propan-2-ol?
1,1,1-trifluoro-3-(2-methylsulfonylethylamino)propan-2-ol has a molecular weight of 235.23 g/mol, XLogP of -0.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-(2-methylsulfonylethylamino)propan-2-ol is sourced from PubChem (CID 63900449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).