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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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).