4,4,4-trifluoro-1-(7-methyl-1,4-thiazepan-4-yl)-3-morpholin-4-ylbutan-1-one

C14H23F3N2O2S — CID 136574320

IUPAC4,4,4-trifluoro-1-(7-methyl-1,4-thiazepan-4-yl)-3-morpholin-4-ylbutan-1-one
SMILESCC1CCN(C(=O)CC(N2CCOCC2)C(F)(F)F)CCS1
InChIInChI=1S/C14H23F3N2O2S/c1-11-2-3-19(6-9-22-11)13(20)10-12(14(15,16)17)18-4-7-21-8-5-18/h11-12H,2-10H2,1H3
InChIKeyTVQNQIPIDGUDMY-UHFFFAOYSA-N
MW340.41 g/mol
LogP1.99
Rot. Bonds3

About 4,4,4-trifluoro-1-(7-methyl-1,4-thiazepan-4-yl)-3-morpholin-4-ylbutan-1-one

4,4,4-trifluoro-1-(7-methyl-1,4-thiazepan-4-yl)-3-morpholin-4-ylbutan-1-one (PubChem CID 136574320) has the molecular formula C14H23F3N2O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(7-methyl-1,4-thiazepan-4-yl)-3-morpholin-4-ylbutan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(7-methyl-1,4-thiazepan-4-yl)-3-morpholin-4-ylbutan-1-one
PubChem CID136574320
Molecular FormulaC14H23F3N2O2S
Molecular Weight340.41 g/mol
Exact Mass340.14
IUPAC Name4,4,4-trifluoro-1-(7-methyl-1,4-thiazepan-4-yl)-3-morpholin-4-ylbutan-1-one
SMILESCC1CCN(C(=O)CC(N2CCOCC2)C(F)(F)F)CCS1
InChIInChI=1S/C14H23F3N2O2S/c1-11-2-3-19(6-9-22-11)13(20)10-12(14(15,16)17)18-4-7-21-8-5-18/h11-12H,2-10H2,1H3
InChIKeyTVQNQIPIDGUDMY-UHFFFAOYSA-N
XLogP1.99
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(7-methyl-1,4-thiazepan-4-yl)-3-morpholin-4-ylbutan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-(7-methyl-1,4-thiazepan-4-yl)-3-morpholin-4-ylbutan-1-one (CID 136574320) is 4,4,4-trifluoro-1-(7-methyl-1,4-thiazepan-4-yl)-3-morpholin-4-ylbutan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-(7-methyl-1,4-thiazepan-4-yl)-3-morpholin-4-ylbutan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-(7-methyl-1,4-thiazepan-4-yl)-3-morpholin-4-ylbutan-1-one is CC1CCN(C(=O)CC(N2CCOCC2)C(F)(F)F)CCS1.
What is the InChIKey of 4,4,4-trifluoro-1-(7-methyl-1,4-thiazepan-4-yl)-3-morpholin-4-ylbutan-1-one?
The InChIKey is TVQNQIPIDGUDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3N2O2S/c1-11-2-3-19(6-9-22-11)13(20)10-12(14(15,16)17)18-4-7-21-8-5-18/h11-12H,2-10H2,1H3.
What are the key properties of 4,4,4-trifluoro-1-(7-methyl-1,4-thiazepan-4-yl)-3-morpholin-4-ylbutan-1-one?
4,4,4-trifluoro-1-(7-methyl-1,4-thiazepan-4-yl)-3-morpholin-4-ylbutan-1-one has a molecular weight of 340.41 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(7-methyl-1,4-thiazepan-4-yl)-3-morpholin-4-ylbutan-1-one is sourced from PubChem (CID 136574320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).