5-phenyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzothiazepine

C16H12F3NS — CID 154099520

IUPAC5-phenyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzothiazepine
SMILESFC(F)(F)c1ccc2c(c1)C(c1ccccc1)=NCCS2
InChIInChI=1S/C16H12F3NS/c17-16(18,19)12-6-7-14-13(10-12)15(20-8-9-21-14)11-4-2-1-3-5-11/h1-7,10H,8-9H2
InChIKeyJVOTYNTXFDAYPZ-UHFFFAOYSA-N
MW307.34 g/mol
LogP4.65
Rot. Bonds1

About 5-phenyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzothiazepine

5-phenyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzothiazepine (PubChem CID 154099520) has the molecular formula C16H12F3NS and a molecular weight of 307.34 g/mol. Its IUPAC name is 5-phenyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzothiazepine.

Molecular Properties

Compound Name5-phenyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzothiazepine
PubChem CID154099520
Molecular FormulaC16H12F3NS
Molecular Weight307.34 g/mol
Exact Mass307.06
IUPAC Name5-phenyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzothiazepine
SMILESFC(F)(F)c1ccc2c(c1)C(c1ccccc1)=NCCS2
InChIInChI=1S/C16H12F3NS/c17-16(18,19)12-6-7-14-13(10-12)15(20-8-9-21-14)11-4-2-1-3-5-11/h1-7,10H,8-9H2
InChIKeyJVOTYNTXFDAYPZ-UHFFFAOYSA-N
XLogP4.65
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzothiazepine?
The IUPAC name of 5-phenyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzothiazepine (CID 154099520) is 5-phenyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzothiazepine.
What is the SMILES notation for 5-phenyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzothiazepine?
The canonical SMILES for 5-phenyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzothiazepine is FC(F)(F)c1ccc2c(c1)C(c1ccccc1)=NCCS2.
What is the InChIKey of 5-phenyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzothiazepine?
The InChIKey is JVOTYNTXFDAYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NS/c17-16(18,19)12-6-7-14-13(10-12)15(20-8-9-21-14)11-4-2-1-3-5-11/h1-7,10H,8-9H2.
What are the key properties of 5-phenyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzothiazepine?
5-phenyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzothiazepine has a molecular weight of 307.34 g/mol, XLogP of 4.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzothiazepine is sourced from PubChem (CID 154099520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).