3-(1,1-dioxo-1,4-thiazepan-4-yl)-4,4,4-trifluorobutan-1-amine

C9H17F3N2O2S — CID 114083389

IUPAC3-(1,1-dioxo-1,4-thiazepan-4-yl)-4,4,4-trifluorobutan-1-amine
SMILESNCCC(N1CCCS(=O)(=O)CC1)C(F)(F)F
InChIInChI=1S/C9H17F3N2O2S/c10-9(11,12)8(2-3-13)14-4-1-6-17(15,16)7-5-14/h8H,1-7,13H2
InChIKeyCBJLBYKCVZGAPJ-UHFFFAOYSA-N
MW274.31 g/mol
LogP0.39
Rot. Bonds3

About 3-(1,1-dioxo-1,4-thiazepan-4-yl)-4,4,4-trifluorobutan-1-amine

3-(1,1-dioxo-1,4-thiazepan-4-yl)-4,4,4-trifluorobutan-1-amine (PubChem CID 114083389) has the molecular formula C9H17F3N2O2S and a molecular weight of 274.31 g/mol. Its IUPAC name is 3-(1,1-dioxo-1,4-thiazepan-4-yl)-4,4,4-trifluorobutan-1-amine.

Molecular Properties

Compound Name3-(1,1-dioxo-1,4-thiazepan-4-yl)-4,4,4-trifluorobutan-1-amine
PubChem CID114083389
Molecular FormulaC9H17F3N2O2S
Molecular Weight274.31 g/mol
Exact Mass274.10
IUPAC Name3-(1,1-dioxo-1,4-thiazepan-4-yl)-4,4,4-trifluorobutan-1-amine
SMILESNCCC(N1CCCS(=O)(=O)CC1)C(F)(F)F
InChIInChI=1S/C9H17F3N2O2S/c10-9(11,12)8(2-3-13)14-4-1-6-17(15,16)7-5-14/h8H,1-7,13H2
InChIKeyCBJLBYKCVZGAPJ-UHFFFAOYSA-N
XLogP0.39
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxo-1,4-thiazepan-4-yl)-4,4,4-trifluorobutan-1-amine?
The IUPAC name of 3-(1,1-dioxo-1,4-thiazepan-4-yl)-4,4,4-trifluorobutan-1-amine (CID 114083389) is 3-(1,1-dioxo-1,4-thiazepan-4-yl)-4,4,4-trifluorobutan-1-amine.
What is the SMILES notation for 3-(1,1-dioxo-1,4-thiazepan-4-yl)-4,4,4-trifluorobutan-1-amine?
The canonical SMILES for 3-(1,1-dioxo-1,4-thiazepan-4-yl)-4,4,4-trifluorobutan-1-amine is NCCC(N1CCCS(=O)(=O)CC1)C(F)(F)F.
What is the InChIKey of 3-(1,1-dioxo-1,4-thiazepan-4-yl)-4,4,4-trifluorobutan-1-amine?
The InChIKey is CBJLBYKCVZGAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2O2S/c10-9(11,12)8(2-3-13)14-4-1-6-17(15,16)7-5-14/h8H,1-7,13H2.
What are the key properties of 3-(1,1-dioxo-1,4-thiazepan-4-yl)-4,4,4-trifluorobutan-1-amine?
3-(1,1-dioxo-1,4-thiazepan-4-yl)-4,4,4-trifluorobutan-1-amine has a molecular weight of 274.31 g/mol, XLogP of 0.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxo-1,4-thiazepan-4-yl)-4,4,4-trifluorobutan-1-amine is sourced from PubChem (CID 114083389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).