2-(1,1-dioxo-1,4-thiazepan-4-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine

C10H19F3N2O2S — CID 114083781

IUPAC2-(1,1-dioxo-1,4-thiazepan-4-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine
SMILESCC(CNCC(F)(F)F)N1CCCS(=O)(=O)CC1
InChIInChI=1S/C10H19F3N2O2S/c1-9(7-14-8-10(11,12)13)15-3-2-5-18(16,17)6-4-15/h9,14H,2-8H2,1H3
InChIKeyFLVWHOUAFLHHTB-UHFFFAOYSA-N
MW288.34 g/mol
LogP0.65
Rot. Bonds4

About 2-(1,1-dioxo-1,4-thiazepan-4-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine

2-(1,1-dioxo-1,4-thiazepan-4-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine (PubChem CID 114083781) has the molecular formula C10H19F3N2O2S and a molecular weight of 288.34 g/mol. Its IUPAC name is 2-(1,1-dioxo-1,4-thiazepan-4-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine.

Molecular Properties

Compound Name2-(1,1-dioxo-1,4-thiazepan-4-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine
PubChem CID114083781
Molecular FormulaC10H19F3N2O2S
Molecular Weight288.34 g/mol
Exact Mass288.11
IUPAC Name2-(1,1-dioxo-1,4-thiazepan-4-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine
SMILESCC(CNCC(F)(F)F)N1CCCS(=O)(=O)CC1
InChIInChI=1S/C10H19F3N2O2S/c1-9(7-14-8-10(11,12)13)15-3-2-5-18(16,17)6-4-15/h9,14H,2-8H2,1H3
InChIKeyFLVWHOUAFLHHTB-UHFFFAOYSA-N
XLogP0.65
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-1,4-thiazepan-4-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine?
The IUPAC name of 2-(1,1-dioxo-1,4-thiazepan-4-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine (CID 114083781) is 2-(1,1-dioxo-1,4-thiazepan-4-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine.
What is the SMILES notation for 2-(1,1-dioxo-1,4-thiazepan-4-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine?
The canonical SMILES for 2-(1,1-dioxo-1,4-thiazepan-4-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine is CC(CNCC(F)(F)F)N1CCCS(=O)(=O)CC1.
What is the InChIKey of 2-(1,1-dioxo-1,4-thiazepan-4-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine?
The InChIKey is FLVWHOUAFLHHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19F3N2O2S/c1-9(7-14-8-10(11,12)13)15-3-2-5-18(16,17)6-4-15/h9,14H,2-8H2,1H3.
What are the key properties of 2-(1,1-dioxo-1,4-thiazepan-4-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine?
2-(1,1-dioxo-1,4-thiazepan-4-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine has a molecular weight of 288.34 g/mol, XLogP of 0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-1,4-thiazepan-4-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine is sourced from PubChem (CID 114083781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).