2-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine

C15H14F3NS — CID 11514901

IUPAC2-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine
SMILESFC(F)(F)c1cccc(-c2cc3c(s2)CCNCC3)c1
InChIInChI=1S/C15H14F3NS/c16-15(17,18)12-3-1-2-10(8-12)14-9-11-4-6-19-7-5-13(11)20-14/h1-3,8-9,19H,4-7H2
InChIKeyYAZDIOVJNLWIMK-UHFFFAOYSA-N
MW297.35 g/mol
LogP4.12
Rot. Bonds1

About 2-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine

2-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine (PubChem CID 11514901) has the molecular formula C15H14F3NS and a molecular weight of 297.35 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine
PubChem CID11514901
Molecular FormulaC15H14F3NS
Molecular Weight297.35 g/mol
Exact Mass297.08
IUPAC Name2-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine
SMILESFC(F)(F)c1cccc(-c2cc3c(s2)CCNCC3)c1
InChIInChI=1S/C15H14F3NS/c16-15(17,18)12-3-1-2-10(8-12)14-9-11-4-6-19-7-5-13(11)20-14/h1-3,8-9,19H,4-7H2
InChIKeyYAZDIOVJNLWIMK-UHFFFAOYSA-N
XLogP4.12
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine?
The IUPAC name of 2-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine (CID 11514901) is 2-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine.
What is the SMILES notation for 2-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine?
The canonical SMILES for 2-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine is FC(F)(F)c1cccc(-c2cc3c(s2)CCNCC3)c1.
What is the InChIKey of 2-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine?
The InChIKey is YAZDIOVJNLWIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NS/c16-15(17,18)12-3-1-2-10(8-12)14-9-11-4-6-19-7-5-13(11)20-14/h1-3,8-9,19H,4-7H2.
What are the key properties of 2-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine?
2-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine has a molecular weight of 297.35 g/mol, XLogP of 4.12, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine is sourced from PubChem (CID 11514901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).