4-ethyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1,2-benzothiazepine

C12H14F3NS — CID 135123465

IUPAC4-ethyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1,2-benzothiazepine
SMILESCCC1CNSc2cc(C(F)(F)F)ccc2C1
InChIInChI=1S/C12H14F3NS/c1-2-8-5-9-3-4-10(12(13,14)15)6-11(9)17-16-7-8/h3-4,6,8,16H,2,5,7H2,1H3
InChIKeyZEDSNIIVPBQREI-UHFFFAOYSA-N
MW261.31 g/mol
LogP3.88
Rot. Bonds1

About 4-ethyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1,2-benzothiazepine

4-ethyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1,2-benzothiazepine (PubChem CID 135123465) has the molecular formula C12H14F3NS and a molecular weight of 261.31 g/mol. Its IUPAC name is 4-ethyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1,2-benzothiazepine.

Molecular Properties

Compound Name4-ethyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1,2-benzothiazepine
PubChem CID135123465
Molecular FormulaC12H14F3NS
Molecular Weight261.31 g/mol
Exact Mass261.08
IUPAC Name4-ethyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1,2-benzothiazepine
SMILESCCC1CNSc2cc(C(F)(F)F)ccc2C1
InChIInChI=1S/C12H14F3NS/c1-2-8-5-9-3-4-10(12(13,14)15)6-11(9)17-16-7-8/h3-4,6,8,16H,2,5,7H2,1H3
InChIKeyZEDSNIIVPBQREI-UHFFFAOYSA-N
XLogP3.88
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1,2-benzothiazepine?
The IUPAC name of 4-ethyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1,2-benzothiazepine (CID 135123465) is 4-ethyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1,2-benzothiazepine.
What is the SMILES notation for 4-ethyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1,2-benzothiazepine?
The canonical SMILES for 4-ethyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1,2-benzothiazepine is CCC1CNSc2cc(C(F)(F)F)ccc2C1.
What is the InChIKey of 4-ethyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1,2-benzothiazepine?
The InChIKey is ZEDSNIIVPBQREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NS/c1-2-8-5-9-3-4-10(12(13,14)15)6-11(9)17-16-7-8/h3-4,6,8,16H,2,5,7H2,1H3.
What are the key properties of 4-ethyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1,2-benzothiazepine?
4-ethyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1,2-benzothiazepine has a molecular weight of 261.31 g/mol, XLogP of 3.88, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1,2-benzothiazepine is sourced from PubChem (CID 135123465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).