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

C12H14F3NS — CID 22620712

IUPAC3,3-dimethyl-7-(trifluoromethyl)-2,5-dihydro-1H-4,1-benzothiazepine
SMILESCC1(C)CNc2ccc(C(F)(F)F)cc2CS1
InChIInChI=1S/C12H14F3NS/c1-11(2)7-16-10-4-3-9(12(13,14)15)5-8(10)6-17-11/h3-5,16H,6-7H2,1-2H3
InChIKeyNKTULTCCHIGXKO-UHFFFAOYSA-N
MW261.31 g/mol
LogP4.14
Rot. Bonds

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

3,3-dimethyl-7-(trifluoromethyl)-2,5-dihydro-1H-4,1-benzothiazepine (PubChem CID 22620712) has the molecular formula C12H14F3NS and a molecular weight of 261.31 g/mol. Its IUPAC name is 3,3-dimethyl-7-(trifluoromethyl)-2,5-dihydro-1H-4,1-benzothiazepine.

Molecular Properties

Compound Name3,3-dimethyl-7-(trifluoromethyl)-2,5-dihydro-1H-4,1-benzothiazepine
PubChem CID22620712
Molecular FormulaC12H14F3NS
Molecular Weight261.31 g/mol
Exact Mass261.08
IUPAC Name3,3-dimethyl-7-(trifluoromethyl)-2,5-dihydro-1H-4,1-benzothiazepine
SMILESCC1(C)CNc2ccc(C(F)(F)F)cc2CS1
InChIInChI=1S/C12H14F3NS/c1-11(2)7-16-10-4-3-9(12(13,14)15)5-8(10)6-17-11/h3-5,16H,6-7H2,1-2H3
InChIKeyNKTULTCCHIGXKO-UHFFFAOYSA-N
XLogP4.14
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-7-(trifluoromethyl)-2,5-dihydro-1H-4,1-benzothiazepine?
The IUPAC name of 3,3-dimethyl-7-(trifluoromethyl)-2,5-dihydro-1H-4,1-benzothiazepine (CID 22620712) is 3,3-dimethyl-7-(trifluoromethyl)-2,5-dihydro-1H-4,1-benzothiazepine.
What is the SMILES notation for 3,3-dimethyl-7-(trifluoromethyl)-2,5-dihydro-1H-4,1-benzothiazepine?
The canonical SMILES for 3,3-dimethyl-7-(trifluoromethyl)-2,5-dihydro-1H-4,1-benzothiazepine is CC1(C)CNc2ccc(C(F)(F)F)cc2CS1.
What is the InChIKey of 3,3-dimethyl-7-(trifluoromethyl)-2,5-dihydro-1H-4,1-benzothiazepine?
The InChIKey is NKTULTCCHIGXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NS/c1-11(2)7-16-10-4-3-9(12(13,14)15)5-8(10)6-17-11/h3-5,16H,6-7H2,1-2H3.
What are the key properties of 3,3-dimethyl-7-(trifluoromethyl)-2,5-dihydro-1H-4,1-benzothiazepine?
3,3-dimethyl-7-(trifluoromethyl)-2,5-dihydro-1H-4,1-benzothiazepine has a molecular weight of 261.31 g/mol, XLogP of 4.14, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-7-(trifluoromethyl)-2,5-dihydro-1H-4,1-benzothiazepine is sourced from PubChem (CID 22620712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).