3-(2,2,2-trifluoroethyl)-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine

C14H14F3NS — CID 168943692

IUPAC3-(2,2,2-trifluoroethyl)-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine
SMILESFC(F)(F)CN1CCc2sc3ccccc3c2CC1
InChIInChI=1S/C14H14F3NS/c15-14(16,17)9-18-7-5-11-10-3-1-2-4-12(10)19-13(11)6-8-18/h1-4H,5-9H2
InChIKeyMFLJGFHDQGSFTP-UHFFFAOYSA-N
MW285.33 g/mol
LogP3.86
Rot. Bonds1

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

3-(2,2,2-trifluoroethyl)-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine (PubChem CID 168943692) has the molecular formula C14H14F3NS and a molecular weight of 285.33 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroethyl)-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine.

Molecular Properties

Compound Name3-(2,2,2-trifluoroethyl)-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine
PubChem CID168943692
Molecular FormulaC14H14F3NS
Molecular Weight285.33 g/mol
Exact Mass285.08
IUPAC Name3-(2,2,2-trifluoroethyl)-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine
SMILESFC(F)(F)CN1CCc2sc3ccccc3c2CC1
InChIInChI=1S/C14H14F3NS/c15-14(16,17)9-18-7-5-11-10-3-1-2-4-12(10)19-13(11)6-8-18/h1-4H,5-9H2
InChIKeyMFLJGFHDQGSFTP-UHFFFAOYSA-N
XLogP3.86
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2,2-trifluoroethyl)-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine?
The IUPAC name of 3-(2,2,2-trifluoroethyl)-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine (CID 168943692) is 3-(2,2,2-trifluoroethyl)-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine.
What is the SMILES notation for 3-(2,2,2-trifluoroethyl)-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine?
The canonical SMILES for 3-(2,2,2-trifluoroethyl)-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine is FC(F)(F)CN1CCc2sc3ccccc3c2CC1.
What is the InChIKey of 3-(2,2,2-trifluoroethyl)-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine?
The InChIKey is MFLJGFHDQGSFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NS/c15-14(16,17)9-18-7-5-11-10-3-1-2-4-12(10)19-13(11)6-8-18/h1-4H,5-9H2.
What are the key properties of 3-(2,2,2-trifluoroethyl)-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine?
3-(2,2,2-trifluoroethyl)-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine has a molecular weight of 285.33 g/mol, XLogP of 3.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroethyl)-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine is sourced from PubChem (CID 168943692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).