(3R)-7-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzothiazepine-3-carboxylic acid

C11H10F3NO2S — CID 56987354

IUPAC(3R)-7-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzothiazepine-3-carboxylic acid
SMILESO=C(O)[C@H]1CNc2ccc(C(F)(F)F)cc2CS1
InChIInChI=1S/C11H10F3NO2S/c12-11(13,14)7-1-2-8-6(3-7)5-18-9(4-15-8)10(16)17/h1-3,9,15H,4-5H2,(H,16,17)/t9-/m1/s1
InChIKeyXOSLHFOZRLMOPA-SECBINFHSA-N
MW277.27 g/mol
LogP2.82
Rot. Bonds1

About (3R)-7-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzothiazepine-3-carboxylic acid

(3R)-7-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzothiazepine-3-carboxylic acid (PubChem CID 56987354) has the molecular formula C11H10F3NO2S and a molecular weight of 277.27 g/mol. Its IUPAC name is (3R)-7-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzothiazepine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-7-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzothiazepine-3-carboxylic acid
PubChem CID56987354
Molecular FormulaC11H10F3NO2S
Molecular Weight277.27 g/mol
Exact Mass277.04
IUPAC Name(3R)-7-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzothiazepine-3-carboxylic acid
SMILESO=C(O)[C@H]1CNc2ccc(C(F)(F)F)cc2CS1
InChIInChI=1S/C11H10F3NO2S/c12-11(13,14)7-1-2-8-6(3-7)5-18-9(4-15-8)10(16)17/h1-3,9,15H,4-5H2,(H,16,17)/t9-/m1/s1
InChIKeyXOSLHFOZRLMOPA-SECBINFHSA-N
XLogP2.82
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.27
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

7-Trifluoromethyl-1,2,3,5-tetrahydro-[4,1]benzothiazepine
CID 15965869
7-(Trifluoromethyl)-1,5-dihydro-4,1-benzothiazepine-3-carboxylic acid
CID 17886843
7-trifluoromethyl-1,5-dihydro-3H-[4,1]benzothiazepine-2-one
CID 22146611
2,2,2-Trifluoroacetic acid;8-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine
CID 22620699
3,3-Dimethyl-7-(trifluoromethyl)-1,5-dihydro-4,1-benzothiazepin-2-one
CID 22620702
3-Methyl-7-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzothiazepine
CID 22620703
3-Methyl-7-(trifluoromethyl)-1,5-dihydro-4,1-benzothiazepin-2-one
CID 22620704
2-[[2-Amino-5-(trifluoromethyl)phenyl]methylsulfanyl]-2-methylpropanoic acid
CID 22620708
3,3-dimethyl-7-(trifluoromethyl)-2,5-dihydro-1H-4,1-benzothiazepine
CID 22620712
Methyl 7-(trifluoromethyl)-1,5-dihydro-4,1-benzothiazepine-3-carboxylate
CID 22620717
7-(Trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzothiazepine-3-carboxamide
CID 22620724
7-(Trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzothiazepine-3-carboxylic acid
CID 22620729

Frequently Asked Questions

What is the IUPAC name of (3R)-7-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzothiazepine-3-carboxylic acid?
The IUPAC name of (3R)-7-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzothiazepine-3-carboxylic acid (CID 56987354) is (3R)-7-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzothiazepine-3-carboxylic acid.
What is the SMILES notation for (3R)-7-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzothiazepine-3-carboxylic acid?
The canonical SMILES for (3R)-7-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzothiazepine-3-carboxylic acid is O=C(O)[C@H]1CNc2ccc(C(F)(F)F)cc2CS1.
What is the InChIKey of (3R)-7-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzothiazepine-3-carboxylic acid?
The InChIKey is XOSLHFOZRLMOPA-SECBINFHSA-N. The full InChI is InChI=1S/C11H10F3NO2S/c12-11(13,14)7-1-2-8-6(3-7)5-18-9(4-15-8)10(16)17/h1-3,9,15H,4-5H2,(H,16,17)/t9-/m1/s1.
What are the key properties of (3R)-7-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzothiazepine-3-carboxylic acid?
(3R)-7-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzothiazepine-3-carboxylic acid has a molecular weight of 277.27 g/mol, XLogP of 2.82, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzothiazepine-3-carboxylic acid is sourced from PubChem (CID 56987354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).