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

C16H13ClF3NS — CID 162175311

IUPAC5-phenyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzothiazepine;hydrochloride
SMILESCl.FC(F)(F)c1ccc2c(c1)C(c1ccccc1)=NCCS2
InChIInChI=1S/C16H12F3NS.ClH/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;1H
InChIKeyZOHWIKYKTASKEP-UHFFFAOYSA-N
MW343.80 g/mol
LogP5.07
Rot. Bonds1

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

5-phenyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzothiazepine;hydrochloride (PubChem CID 162175311) has the molecular formula C16H13ClF3NS and a molecular weight of 343.80 g/mol. Its IUPAC name is 5-phenyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzothiazepine;hydrochloride.

Molecular Properties

Compound Name5-phenyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzothiazepine;hydrochloride
PubChem CID162175311
Molecular FormulaC16H13ClF3NS
Molecular Weight343.80 g/mol
Exact Mass343.04
IUPAC Name5-phenyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzothiazepine;hydrochloride
SMILESCl.FC(F)(F)c1ccc2c(c1)C(c1ccccc1)=NCCS2
InChIInChI=1S/C16H12F3NS.ClH/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;1H
InChIKeyZOHWIKYKTASKEP-UHFFFAOYSA-N
XLogP5.07
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.80
LogP ≤ 55.07
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;hydrochloride?
The IUPAC name of 5-phenyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzothiazepine;hydrochloride (CID 162175311) is 5-phenyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzothiazepine;hydrochloride.
What is the SMILES notation for 5-phenyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzothiazepine;hydrochloride?
The canonical SMILES for 5-phenyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzothiazepine;hydrochloride is Cl.FC(F)(F)c1ccc2c(c1)C(c1ccccc1)=NCCS2.
What is the InChIKey of 5-phenyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzothiazepine;hydrochloride?
The InChIKey is ZOHWIKYKTASKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NS.ClH/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;1H.
What are the key properties of 5-phenyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzothiazepine;hydrochloride?
5-phenyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzothiazepine;hydrochloride has a molecular weight of 343.80 g/mol, XLogP of 5.07, 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;hydrochloride is sourced from PubChem (CID 162175311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).