2-thia-5-azabicyclo[2.2.1]heptan-5-yl-[4-(trifluoromethyl)phenyl]methanone

C13H12F3NOS — CID 122272722

IUPAC2-thia-5-azabicyclo[2.2.1]heptan-5-yl-[4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CC2CC1CS2
InChIInChI=1S/C13H12F3NOS/c14-13(15,16)9-3-1-8(2-4-9)12(18)17-6-11-5-10(17)7-19-11/h1-4,10-11H,5-7H2
InChIKeyGFVSUCAIQNMLMG-UHFFFAOYSA-N
MW287.31 g/mol
LogP3.04
Rot. Bonds1

About 2-thia-5-azabicyclo[2.2.1]heptan-5-yl-[4-(trifluoromethyl)phenyl]methanone

2-thia-5-azabicyclo[2.2.1]heptan-5-yl-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 122272722) has the molecular formula C13H12F3NOS and a molecular weight of 287.31 g/mol. Its IUPAC name is 2-thia-5-azabicyclo[2.2.1]heptan-5-yl-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name2-thia-5-azabicyclo[2.2.1]heptan-5-yl-[4-(trifluoromethyl)phenyl]methanone
PubChem CID122272722
Molecular FormulaC13H12F3NOS
Molecular Weight287.31 g/mol
Exact Mass287.06
IUPAC Name2-thia-5-azabicyclo[2.2.1]heptan-5-yl-[4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CC2CC1CS2
InChIInChI=1S/C13H12F3NOS/c14-13(15,16)9-3-1-8(2-4-9)12(18)17-6-11-5-10(17)7-19-11/h1-4,10-11H,5-7H2
InChIKeyGFVSUCAIQNMLMG-UHFFFAOYSA-N
XLogP3.04
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-thia-5-azabicyclo[2.2.1]heptan-5-yl-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of 2-thia-5-azabicyclo[2.2.1]heptan-5-yl-[4-(trifluoromethyl)phenyl]methanone (CID 122272722) is 2-thia-5-azabicyclo[2.2.1]heptan-5-yl-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for 2-thia-5-azabicyclo[2.2.1]heptan-5-yl-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for 2-thia-5-azabicyclo[2.2.1]heptan-5-yl-[4-(trifluoromethyl)phenyl]methanone is O=C(c1ccc(C(F)(F)F)cc1)N1CC2CC1CS2.
What is the InChIKey of 2-thia-5-azabicyclo[2.2.1]heptan-5-yl-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is GFVSUCAIQNMLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NOS/c14-13(15,16)9-3-1-8(2-4-9)12(18)17-6-11-5-10(17)7-19-11/h1-4,10-11H,5-7H2.
What are the key properties of 2-thia-5-azabicyclo[2.2.1]heptan-5-yl-[4-(trifluoromethyl)phenyl]methanone?
2-thia-5-azabicyclo[2.2.1]heptan-5-yl-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 287.31 g/mol, XLogP of 3.04, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thia-5-azabicyclo[2.2.1]heptan-5-yl-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 122272722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).