2,2,2-trifluoro-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]ethanone

C12H19F3N2O2S — CID 90569290

IUPAC2,2,2-trifluoro-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]ethanone
SMILESO=C(N1CCCSCC1CN1CCOCC1)C(F)(F)F
InChIInChI=1S/C12H19F3N2O2S/c13-12(14,15)11(18)17-2-1-7-20-9-10(17)8-16-3-5-19-6-4-16/h10H,1-9H2
InChIKeyIYZUPPVWJMYHQQ-UHFFFAOYSA-N
MW312.36 g/mol
LogP1.22
Rot. Bonds2

About 2,2,2-trifluoro-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]ethanone

2,2,2-trifluoro-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]ethanone (PubChem CID 90569290) has the molecular formula C12H19F3N2O2S and a molecular weight of 312.36 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]ethanone
PubChem CID90569290
Molecular FormulaC12H19F3N2O2S
Molecular Weight312.36 g/mol
Exact Mass312.11
IUPAC Name2,2,2-trifluoro-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]ethanone
SMILESO=C(N1CCCSCC1CN1CCOCC1)C(F)(F)F
InChIInChI=1S/C12H19F3N2O2S/c13-12(14,15)11(18)17-2-1-7-20-9-10(17)8-16-3-5-19-6-4-16/h10H,1-9H2
InChIKeyIYZUPPVWJMYHQQ-UHFFFAOYSA-N
XLogP1.22
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]ethanone (CID 90569290) is 2,2,2-trifluoro-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]ethanone is O=C(N1CCCSCC1CN1CCOCC1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]ethanone?
The InChIKey is IYZUPPVWJMYHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O2S/c13-12(14,15)11(18)17-2-1-7-20-9-10(17)8-16-3-5-19-6-4-16/h10H,1-9H2.
What are the key properties of 2,2,2-trifluoro-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]ethanone?
2,2,2-trifluoro-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]ethanone has a molecular weight of 312.36 g/mol, XLogP of 1.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]ethanone is sourced from PubChem (CID 90569290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).