[3,5-bis(trifluoromethyl)phenyl]-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone

C14H11F6NOS — CID 122272723

IUPAC[3,5-bis(trifluoromethyl)phenyl]-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CC2CC1CS2
InChIInChI=1S/C14H11F6NOS/c15-13(16,17)8-1-7(2-9(3-8)14(18,19)20)12(22)21-5-11-4-10(21)6-23-11/h1-3,10-11H,4-6H2
InChIKeyYFYGHEYCMTXISB-UHFFFAOYSA-N
MW355.30 g/mol
LogP4.05
Rot. Bonds1

About [3,5-bis(trifluoromethyl)phenyl]-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone

[3,5-bis(trifluoromethyl)phenyl]-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone (PubChem CID 122272723) has the molecular formula C14H11F6NOS and a molecular weight of 355.30 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
PubChem CID122272723
Molecular FormulaC14H11F6NOS
Molecular Weight355.30 g/mol
Exact Mass355.05
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CC2CC1CS2
InChIInChI=1S/C14H11F6NOS/c15-13(16,17)8-1-7(2-9(3-8)14(18,19)20)12(22)21-5-11-4-10(21)6-23-11/h1-3,10-11H,4-6H2
InChIKeyYFYGHEYCMTXISB-UHFFFAOYSA-N
XLogP4.05
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.30
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone (CID 122272723) is [3,5-bis(trifluoromethyl)phenyl]-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone is O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CC2CC1CS2.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone?
The InChIKey is YFYGHEYCMTXISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F6NOS/c15-13(16,17)8-1-7(2-9(3-8)14(18,19)20)12(22)21-5-11-4-10(21)6-23-11/h1-3,10-11H,4-6H2.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone?
[3,5-bis(trifluoromethyl)phenyl]-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone has a molecular weight of 355.30 g/mol, XLogP of 4.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone is sourced from PubChem (CID 122272723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).