3-methyl-8-(trifluoromethoxy)-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine

C14H14F3NOS — CID 168943663

IUPAC3-methyl-8-(trifluoromethoxy)-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine
SMILESCN1CCc2sc3cc(OC(F)(F)F)ccc3c2CC1
InChIInChI=1S/C14H14F3NOS/c1-18-6-4-11-10-3-2-9(19-14(15,16)17)8-13(10)20-12(11)5-7-18/h2-3,8H,4-7H2,1H3
InChIKeyCRQVZEVFQQHQHT-UHFFFAOYSA-N
MW301.33 g/mol
LogP3.83
Rot. Bonds1

About 3-methyl-8-(trifluoromethoxy)-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine

3-methyl-8-(trifluoromethoxy)-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine (PubChem CID 168943663) has the molecular formula C14H14F3NOS and a molecular weight of 301.33 g/mol. Its IUPAC name is 3-methyl-8-(trifluoromethoxy)-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine.

Molecular Properties

Compound Name3-methyl-8-(trifluoromethoxy)-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine
PubChem CID168943663
Molecular FormulaC14H14F3NOS
Molecular Weight301.33 g/mol
Exact Mass301.07
IUPAC Name3-methyl-8-(trifluoromethoxy)-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine
SMILESCN1CCc2sc3cc(OC(F)(F)F)ccc3c2CC1
InChIInChI=1S/C14H14F3NOS/c1-18-6-4-11-10-3-2-9(19-14(15,16)17)8-13(10)20-12(11)5-7-18/h2-3,8H,4-7H2,1H3
InChIKeyCRQVZEVFQQHQHT-UHFFFAOYSA-N
XLogP3.83
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9-methoxy-3-methyl-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine
CID 164872453
8-fluoro-3,7-dimethyl-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine
CID 168957075
1-[2-[2-bromo-4-(trifluoromethoxy)phenoxy]ethyl]-4-methylpiperazine
CID 171115656
1-[3-[2-bromo-5-(trifluoromethoxy)phenoxy]propyl]-4-methylpiperazine
CID 171115502
8-(trifluoromethoxy)-1,2,3,4-tetrahydrochrysene
CID 174541152
1-propan-2-yl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline
CID 146522036
1-ethyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline
CID 129301440
2-(trifluoromethoxy)triphenylene
CID 154001040
2-methoxy-7-(trifluoromethoxy)-9,10-dihydrophenanthrene
CID 18377970
2-methyl-6-(trifluoromethoxy)-3H-isoindol-1-one
CID 71177037
2-[3-(4-methylpiperazin-1-yl)propyl]-4-(trifluoromethoxy)aniline
CID 170863398
6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]quinoline-3-carbonitrile
CID 78426101

Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-(trifluoromethoxy)-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine?
The IUPAC name of 3-methyl-8-(trifluoromethoxy)-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine (CID 168943663) is 3-methyl-8-(trifluoromethoxy)-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine.
What is the SMILES notation for 3-methyl-8-(trifluoromethoxy)-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine?
The canonical SMILES for 3-methyl-8-(trifluoromethoxy)-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine is CN1CCc2sc3cc(OC(F)(F)F)ccc3c2CC1.
What is the InChIKey of 3-methyl-8-(trifluoromethoxy)-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine?
The InChIKey is CRQVZEVFQQHQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NOS/c1-18-6-4-11-10-3-2-9(19-14(15,16)17)8-13(10)20-12(11)5-7-18/h2-3,8H,4-7H2,1H3.
What are the key properties of 3-methyl-8-(trifluoromethoxy)-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine?
3-methyl-8-(trifluoromethoxy)-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine has a molecular weight of 301.33 g/mol, XLogP of 3.83, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-(trifluoromethoxy)-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine is sourced from PubChem (CID 168943663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).