4,4,4-trifluoro-3-(oxan-4-ylsulfonyl)butan-1-amine

C9H16F3NO3S — CID 64697671

IUPAC4,4,4-trifluoro-3-(oxan-4-ylsulfonyl)butan-1-amine
SMILESNCCC(C(F)(F)F)S(=O)(=O)C1CCOCC1
InChIInChI=1S/C9H16F3NO3S/c10-9(11,12)8(1-4-13)17(14,15)7-2-5-16-6-3-7/h7-8H,1-6,13H2
InChIKeyILGXHAXNDUCTDQ-UHFFFAOYSA-N
MW275.29 g/mol
LogP0.86
Rot. Bonds4

About 4,4,4-trifluoro-3-(oxan-4-ylsulfonyl)butan-1-amine

4,4,4-trifluoro-3-(oxan-4-ylsulfonyl)butan-1-amine (PubChem CID 64697671) has the molecular formula C9H16F3NO3S and a molecular weight of 275.29 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(oxan-4-ylsulfonyl)butan-1-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(oxan-4-ylsulfonyl)butan-1-amine
PubChem CID64697671
Molecular FormulaC9H16F3NO3S
Molecular Weight275.29 g/mol
Exact Mass275.08
IUPAC Name4,4,4-trifluoro-3-(oxan-4-ylsulfonyl)butan-1-amine
SMILESNCCC(C(F)(F)F)S(=O)(=O)C1CCOCC1
InChIInChI=1S/C9H16F3NO3S/c10-9(11,12)8(1-4-13)17(14,15)7-2-5-16-6-3-7/h7-8H,1-6,13H2
InChIKeyILGXHAXNDUCTDQ-UHFFFAOYSA-N
XLogP0.86
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-(oxan-4-ylsulfonyl)butan-1-amine?
The IUPAC name of 4,4,4-trifluoro-3-(oxan-4-ylsulfonyl)butan-1-amine (CID 64697671) is 4,4,4-trifluoro-3-(oxan-4-ylsulfonyl)butan-1-amine.
What is the SMILES notation for 4,4,4-trifluoro-3-(oxan-4-ylsulfonyl)butan-1-amine?
The canonical SMILES for 4,4,4-trifluoro-3-(oxan-4-ylsulfonyl)butan-1-amine is NCCC(C(F)(F)F)S(=O)(=O)C1CCOCC1.
What is the InChIKey of 4,4,4-trifluoro-3-(oxan-4-ylsulfonyl)butan-1-amine?
The InChIKey is ILGXHAXNDUCTDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO3S/c10-9(11,12)8(1-4-13)17(14,15)7-2-5-16-6-3-7/h7-8H,1-6,13H2.
What are the key properties of 4,4,4-trifluoro-3-(oxan-4-ylsulfonyl)butan-1-amine?
4,4,4-trifluoro-3-(oxan-4-ylsulfonyl)butan-1-amine has a molecular weight of 275.29 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-(oxan-4-ylsulfonyl)butan-1-amine is sourced from PubChem (CID 64697671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).