3-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine

C11H12F3NS — CID 105356315

IUPAC3-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine
SMILESCC1CNc2cc(C(F)(F)F)ccc2SC1
InChIInChI=1S/C11H12F3NS/c1-7-5-15-9-4-8(11(12,13)14)2-3-10(9)16-6-7/h2-4,7,15H,5-6H2,1H3
InChIKeyNNWJMWBZCYNQGN-UHFFFAOYSA-N
MW247.28 g/mol
LogP3.86
Rot. Bonds

About 3-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine

3-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine (PubChem CID 105356315) has the molecular formula C11H12F3NS and a molecular weight of 247.28 g/mol. Its IUPAC name is 3-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine.

Molecular Properties

Compound Name3-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine
PubChem CID105356315
Molecular FormulaC11H12F3NS
Molecular Weight247.28 g/mol
Exact Mass247.06
IUPAC Name3-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine
SMILESCC1CNc2cc(C(F)(F)F)ccc2SC1
InChIInChI=1S/C11H12F3NS/c1-7-5-15-9-4-8(11(12,13)14)2-3-10(9)16-6-7/h2-4,7,15H,5-6H2,1H3
InChIKeyNNWJMWBZCYNQGN-UHFFFAOYSA-N
XLogP3.86
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-8-(trifluoromethyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 115098538
2-propan-2-yl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoxaline
CID 115502366
3-tert-butyl-5-(trifluoromethyl)-2,3-dihydro-1H-indole
CID 106986085
9-fluoro-3-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine
CID 115098272
2-(methoxymethyl)-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoxaline
CID 113324376
2,6-bis(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine
CID 81197834
7-tert-butyl-2-methyl-3,4-dihydro-2H-1,4-benzothiazine
CID 84623984
3-(2-methylpropyl)-8-(trifluoromethyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
CID 83218544
2-(2-methylsulfanylethyl)-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoxaline
CID 115502367
3-(2-methylcyclopentyl)-5-(trifluoromethyl)-2,3-dihydro-1H-indole
CID 106985958
6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid;1-[6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]ethanone
CID 159695414
3-methyl-9-(trifluoromethyl)-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-5-one
CID 154312706

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine?
The IUPAC name of 3-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine (CID 105356315) is 3-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine.
What is the SMILES notation for 3-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine?
The canonical SMILES for 3-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine is CC1CNc2cc(C(F)(F)F)ccc2SC1.
What is the InChIKey of 3-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine?
The InChIKey is NNWJMWBZCYNQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NS/c1-7-5-15-9-4-8(11(12,13)14)2-3-10(9)16-6-7/h2-4,7,15H,5-6H2,1H3.
What are the key properties of 3-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine?
3-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine has a molecular weight of 247.28 g/mol, XLogP of 3.86, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine is sourced from PubChem (CID 105356315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).