2,2,2-trifluoroacetic acid;8-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine

C12H11F6NO2S — CID 22620699

IUPAC2,2,2-trifluoroacetic acid;8-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine
SMILESFC(F)(F)c1ccc2c(c1)SCCCN2.O=C(O)C(F)(F)F
InChIInChI=1S/C10H10F3NS.C2HF3O2/c11-10(12,13)7-2-3-8-9(6-7)15-5-1-4-14-8;3-2(4,5)1(6)7/h2-3,6,14H,1,4-5H2;(H,6,7)
InChIKeyXJKZQEDBPRYDOH-UHFFFAOYSA-N
MW347.28 g/mol
LogP4.25
Rot. Bonds

About 2,2,2-trifluoroacetic acid;8-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine

2,2,2-trifluoroacetic acid;8-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine (PubChem CID 22620699) has the molecular formula C12H11F6NO2S and a molecular weight of 347.28 g/mol. Its IUPAC name is 2,2,2-trifluoroacetic acid;8-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine.

Molecular Properties

Compound Name2,2,2-trifluoroacetic acid;8-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine
PubChem CID22620699
Molecular FormulaC12H11F6NO2S
Molecular Weight347.28 g/mol
Exact Mass347.04
IUPAC Name2,2,2-trifluoroacetic acid;8-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine
SMILESFC(F)(F)c1ccc2c(c1)SCCCN2.O=C(O)C(F)(F)F
InChIInChI=1S/C10H10F3NS.C2HF3O2/c11-10(12,13)7-2-3-8-9(6-7)15-5-1-4-14-8;3-2(4,5)1(6)7/h2-3,6,14H,1,4-5H2;(H,6,7)
InChIKeyXJKZQEDBPRYDOH-UHFFFAOYSA-N
XLogP4.25
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.28
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroacetic acid;8-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine?
The IUPAC name of 2,2,2-trifluoroacetic acid;8-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine (CID 22620699) is 2,2,2-trifluoroacetic acid;8-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine.
What is the SMILES notation for 2,2,2-trifluoroacetic acid;8-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine?
The canonical SMILES for 2,2,2-trifluoroacetic acid;8-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine is FC(F)(F)c1ccc2c(c1)SCCCN2.O=C(O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroacetic acid;8-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine?
The InChIKey is XJKZQEDBPRYDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NS.C2HF3O2/c11-10(12,13)7-2-3-8-9(6-7)15-5-1-4-14-8;3-2(4,5)1(6)7/h2-3,6,14H,1,4-5H2;(H,6,7).
What are the key properties of 2,2,2-trifluoroacetic acid;8-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine?
2,2,2-trifluoroacetic acid;8-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine has a molecular weight of 347.28 g/mol, XLogP of 4.25, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroacetic acid;8-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine is sourced from PubChem (CID 22620699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).