3-butylsulfonyl-4,4,4-trifluorobutan-1-amine

C8H16F3NO2S — CID 64698035

IUPAC3-butylsulfonyl-4,4,4-trifluorobutan-1-amine
SMILESCCCCS(=O)(=O)C(CCN)C(F)(F)F
InChIInChI=1S/C8H16F3NO2S/c1-2-3-6-15(13,14)7(4-5-12)8(9,10)11/h7H,2-6,12H2,1H3
InChIKeyKFRDCEGUFPSBLJ-UHFFFAOYSA-N
MW247.28 g/mol
LogP1.48
Rot. Bonds6

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

3-butylsulfonyl-4,4,4-trifluorobutan-1-amine (PubChem CID 64698035) has the molecular formula C8H16F3NO2S and a molecular weight of 247.28 g/mol. Its IUPAC name is 3-butylsulfonyl-4,4,4-trifluorobutan-1-amine.

Molecular Properties

Compound Name3-butylsulfonyl-4,4,4-trifluorobutan-1-amine
PubChem CID64698035
Molecular FormulaC8H16F3NO2S
Molecular Weight247.28 g/mol
Exact Mass247.09
IUPAC Name3-butylsulfonyl-4,4,4-trifluorobutan-1-amine
SMILESCCCCS(=O)(=O)C(CCN)C(F)(F)F
InChIInChI=1S/C8H16F3NO2S/c1-2-3-6-15(13,14)7(4-5-12)8(9,10)11/h7H,2-6,12H2,1H3
InChIKeyKFRDCEGUFPSBLJ-UHFFFAOYSA-N
XLogP1.48
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-butylsulfonyl-4,4,4-trifluorobutan-1-amine?
The IUPAC name of 3-butylsulfonyl-4,4,4-trifluorobutan-1-amine (CID 64698035) is 3-butylsulfonyl-4,4,4-trifluorobutan-1-amine.
What is the SMILES notation for 3-butylsulfonyl-4,4,4-trifluorobutan-1-amine?
The canonical SMILES for 3-butylsulfonyl-4,4,4-trifluorobutan-1-amine is CCCCS(=O)(=O)C(CCN)C(F)(F)F.
What is the InChIKey of 3-butylsulfonyl-4,4,4-trifluorobutan-1-amine?
The InChIKey is KFRDCEGUFPSBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F3NO2S/c1-2-3-6-15(13,14)7(4-5-12)8(9,10)11/h7H,2-6,12H2,1H3.
What are the key properties of 3-butylsulfonyl-4,4,4-trifluorobutan-1-amine?
3-butylsulfonyl-4,4,4-trifluorobutan-1-amine has a molecular weight of 247.28 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylsulfonyl-4,4,4-trifluorobutan-1-amine is sourced from PubChem (CID 64698035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).