8-(trifluoromethyl)spiro[4H-1,4-benzothiazine-2,1'-cyclopropane]-3-one

C11H8F3NOS — CID 115096863

IUPAC8-(trifluoromethyl)spiro[4H-1,4-benzothiazine-2,1'-cyclopropane]-3-one
SMILESO=C1Nc2cccc(C(F)(F)F)c2SC12CC2
InChIInChI=1S/C11H8F3NOS/c12-11(13,14)6-2-1-3-7-8(6)17-10(4-5-10)9(16)15-7/h1-3H,4-5H2,(H,15,16)
InChIKeyGIWILOCGJBLQPK-UHFFFAOYSA-N
MW259.25 g/mol
LogP3.28
Rot. Bonds

About 8-(trifluoromethyl)spiro[4H-1,4-benzothiazine-2,1'-cyclopropane]-3-one

8-(trifluoromethyl)spiro[4H-1,4-benzothiazine-2,1'-cyclopropane]-3-one (PubChem CID 115096863) has the molecular formula C11H8F3NOS and a molecular weight of 259.25 g/mol. Its IUPAC name is 8-(trifluoromethyl)spiro[4H-1,4-benzothiazine-2,1'-cyclopropane]-3-one.

Molecular Properties

Compound Name8-(trifluoromethyl)spiro[4H-1,4-benzothiazine-2,1'-cyclopropane]-3-one
PubChem CID115096863
Molecular FormulaC11H8F3NOS
Molecular Weight259.25 g/mol
Exact Mass259.03
IUPAC Name8-(trifluoromethyl)spiro[4H-1,4-benzothiazine-2,1'-cyclopropane]-3-one
SMILESO=C1Nc2cccc(C(F)(F)F)c2SC12CC2
InChIInChI=1S/C11H8F3NOS/c12-11(13,14)6-2-1-3-7-8(6)17-10(4-5-10)9(16)15-7/h1-3H,4-5H2,(H,15,16)
InChIKeyGIWILOCGJBLQPK-UHFFFAOYSA-N
XLogP3.28
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.25
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

8-chlorospiro[4H-1,4-benzothiazine-2,1'-cyclopropane]-3-one
CID 115096866
8-fluorospiro[4H-1,4-benzothiazine-2,1'-cyclopentane]-3-one
CID 115097593
6-(trifluoromethyl)spiro[4H-1,4-benzothiazine-2,1'-cyclopentane]-3-one
CID 115097759
5-(trifluoromethyl)-3,4-dihydro-1H-quinolin-2-one
CID 162620911
3,3-dimethyl-6-(trifluoromethyl)-2,5-dihydro-1H-1,5-benzodiazepin-4-one
CID 115098409
2-ethyl-5-(trifluoromethyl)-3,4-dihydro-1H-quinoline-2-carboxylic acid
CID 117193393
7'-(trifluoromethyl)spiro[1,3-dithiolane-2,3'-1H-indole]-2'-one
CID 2221771
5-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 115098284
5-(trifluoromethyl)-2,3-dihydro-1,4-benzodithiine
CID 175723777
1'-[[2-(trifluoromethyl)phenyl]methyl]spiro[1,4-dihydroquinoline-3,2'-azetidine]-2-one
CID 134791744
10-(trifluoromethyl)-4,5-dihydro-3H-benzo[b][1,4]benzothiazepin-6-one
CID 54543367
4-[3-hydroxy-2-oxo-4-(trifluoromethyl)-1H-indol-3-yl]benzenesulfonamide
CID 178048051

Frequently Asked Questions

What is the IUPAC name of 8-(trifluoromethyl)spiro[4H-1,4-benzothiazine-2,1'-cyclopropane]-3-one?
The IUPAC name of 8-(trifluoromethyl)spiro[4H-1,4-benzothiazine-2,1'-cyclopropane]-3-one (CID 115096863) is 8-(trifluoromethyl)spiro[4H-1,4-benzothiazine-2,1'-cyclopropane]-3-one.
What is the SMILES notation for 8-(trifluoromethyl)spiro[4H-1,4-benzothiazine-2,1'-cyclopropane]-3-one?
The canonical SMILES for 8-(trifluoromethyl)spiro[4H-1,4-benzothiazine-2,1'-cyclopropane]-3-one is O=C1Nc2cccc(C(F)(F)F)c2SC12CC2.
What is the InChIKey of 8-(trifluoromethyl)spiro[4H-1,4-benzothiazine-2,1'-cyclopropane]-3-one?
The InChIKey is GIWILOCGJBLQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NOS/c12-11(13,14)6-2-1-3-7-8(6)17-10(4-5-10)9(16)15-7/h1-3H,4-5H2,(H,15,16).
What are the key properties of 8-(trifluoromethyl)spiro[4H-1,4-benzothiazine-2,1'-cyclopropane]-3-one?
8-(trifluoromethyl)spiro[4H-1,4-benzothiazine-2,1'-cyclopropane]-3-one has a molecular weight of 259.25 g/mol, XLogP of 3.28, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(trifluoromethyl)spiro[4H-1,4-benzothiazine-2,1'-cyclopropane]-3-one is sourced from PubChem (CID 115096863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).