3-ethylsulfonyl-4,4,4-trifluorobutan-1-amine

C6H12F3NO2S — CID 64696760

IUPAC3-ethylsulfonyl-4,4,4-trifluorobutan-1-amine
SMILESCCS(=O)(=O)C(CCN)C(F)(F)F
InChIInChI=1S/C6H12F3NO2S/c1-2-13(11,12)5(3-4-10)6(7,8)9/h5H,2-4,10H2,1H3
InChIKeyANWBPUKVPDKGOP-UHFFFAOYSA-N
MW219.23 g/mol
LogP0.70
Rot. Bonds4

About 3-ethylsulfonyl-4,4,4-trifluorobutan-1-amine

3-ethylsulfonyl-4,4,4-trifluorobutan-1-amine (PubChem CID 64696760) has the molecular formula C6H12F3NO2S and a molecular weight of 219.23 g/mol. Its IUPAC name is 3-ethylsulfonyl-4,4,4-trifluorobutan-1-amine.

Molecular Properties

Compound Name3-ethylsulfonyl-4,4,4-trifluorobutan-1-amine
PubChem CID64696760
Molecular FormulaC6H12F3NO2S
Molecular Weight219.23 g/mol
Exact Mass219.05
IUPAC Name3-ethylsulfonyl-4,4,4-trifluorobutan-1-amine
SMILESCCS(=O)(=O)C(CCN)C(F)(F)F
InChIInChI=1S/C6H12F3NO2S/c1-2-13(11,12)5(3-4-10)6(7,8)9/h5H,2-4,10H2,1H3
InChIKeyANWBPUKVPDKGOP-UHFFFAOYSA-N
XLogP0.70
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.23
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,1,1-trifluoropentane-2-sulfonamide
CID 114827591
3-(4-tert-butylphenyl)sulfonyl-4,4,4-trifluorobutan-1-amine
CID 64697396
4-amino-2-ethylsulfonylbutanoic acid
CID 64694447
3-(4-chlorophenyl)sulfonyl-4,4,4-trifluorobutan-1-amine
CID 64697153
1-[bis(trifluoromethylsulfonyl)methylsulfonyl]ethane
CID 89277222
4,4,4-trifluoro-3-[2-(trifluoromethyl)phenyl]sulfonylbutan-1-amine
CID 106585534
4,4,4-trifluoro-3-methylbutan-1-amine
CID 10464414
3-N-(tert-butylsulfamoyl)pentane-1,3-diamine
CID 114803978
1,1,1-trifluoro-4-methylpentane-2-sulfonamide
CID 114827666
3,3-difluoropentan-1-amine
CID 84762152
(1,1,1-trifluoro-5-methylsulfonylpentan-2-yl)hydrazine
CID 105215617
sodium 1,1,1-trifluorononane-2-sulfonate
CID 139974263

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfonyl-4,4,4-trifluorobutan-1-amine?
The IUPAC name of 3-ethylsulfonyl-4,4,4-trifluorobutan-1-amine (CID 64696760) is 3-ethylsulfonyl-4,4,4-trifluorobutan-1-amine.
What is the SMILES notation for 3-ethylsulfonyl-4,4,4-trifluorobutan-1-amine?
The canonical SMILES for 3-ethylsulfonyl-4,4,4-trifluorobutan-1-amine is CCS(=O)(=O)C(CCN)C(F)(F)F.
What is the InChIKey of 3-ethylsulfonyl-4,4,4-trifluorobutan-1-amine?
The InChIKey is ANWBPUKVPDKGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12F3NO2S/c1-2-13(11,12)5(3-4-10)6(7,8)9/h5H,2-4,10H2,1H3.
What are the key properties of 3-ethylsulfonyl-4,4,4-trifluorobutan-1-amine?
3-ethylsulfonyl-4,4,4-trifluorobutan-1-amine has a molecular weight of 219.23 g/mol, XLogP of 0.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfonyl-4,4,4-trifluorobutan-1-amine is sourced from PubChem (CID 64696760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).