(5R)-8-[3,5-bis(trifluoromethyl)phenyl]sulfinyl-3,8-diazabicyclo[3.2.1]octane

C14H14F6N2OS — CID 155420269

IUPAC(5R)-8-[3,5-bis(trifluoromethyl)phenyl]sulfinyl-3,8-diazabicyclo[3.2.1]octane
SMILESO=S(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1C2CC[C@@H]1CNC2
InChIInChI=1S/C14H14F6N2OS/c15-13(16,17)8-3-9(14(18,19)20)5-12(4-8)24(23)22-10-1-2-11(22)7-21-6-10/h3-5,10-11,21H,1-2,6-7H2/t10-,11?,24?/m1/s1
InChIKeyBGXTTWBRMNWFFT-WGJTYDOPSA-N
MW372.33 g/mol
LogP3.18
Rot. Bonds2

About (5R)-8-[3,5-bis(trifluoromethyl)phenyl]sulfinyl-3,8-diazabicyclo[3.2.1]octane

(5R)-8-[3,5-bis(trifluoromethyl)phenyl]sulfinyl-3,8-diazabicyclo[3.2.1]octane (PubChem CID 155420269) has the molecular formula C14H14F6N2OS and a molecular weight of 372.33 g/mol. Its IUPAC name is (5R)-8-[3,5-bis(trifluoromethyl)phenyl]sulfinyl-3,8-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(5R)-8-[3,5-bis(trifluoromethyl)phenyl]sulfinyl-3,8-diazabicyclo[3.2.1]octane
PubChem CID155420269
Molecular FormulaC14H14F6N2OS
Molecular Weight372.33 g/mol
Exact Mass372.07
IUPAC Name(5R)-8-[3,5-bis(trifluoromethyl)phenyl]sulfinyl-3,8-diazabicyclo[3.2.1]octane
SMILESO=S(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1C2CC[C@@H]1CNC2
InChIInChI=1S/C14H14F6N2OS/c15-13(16,17)8-3-9(14(18,19)20)5-12(4-8)24(23)22-10-1-2-11(22)7-21-6-10/h3-5,10-11,21H,1-2,6-7H2/t10-,11?,24?/m1/s1
InChIKeyBGXTTWBRMNWFFT-WGJTYDOPSA-N
XLogP3.18
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.33
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5R)-8-[3,5-bis(trifluoromethyl)phenyl]sulfinyl-3,8-diazabicyclo[3.2.1]octane?
The IUPAC name of (5R)-8-[3,5-bis(trifluoromethyl)phenyl]sulfinyl-3,8-diazabicyclo[3.2.1]octane (CID 155420269) is (5R)-8-[3,5-bis(trifluoromethyl)phenyl]sulfinyl-3,8-diazabicyclo[3.2.1]octane.
What is the SMILES notation for (5R)-8-[3,5-bis(trifluoromethyl)phenyl]sulfinyl-3,8-diazabicyclo[3.2.1]octane?
The canonical SMILES for (5R)-8-[3,5-bis(trifluoromethyl)phenyl]sulfinyl-3,8-diazabicyclo[3.2.1]octane is O=S(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1C2CC[C@@H]1CNC2.
What is the InChIKey of (5R)-8-[3,5-bis(trifluoromethyl)phenyl]sulfinyl-3,8-diazabicyclo[3.2.1]octane?
The InChIKey is BGXTTWBRMNWFFT-WGJTYDOPSA-N. The full InChI is InChI=1S/C14H14F6N2OS/c15-13(16,17)8-3-9(14(18,19)20)5-12(4-8)24(23)22-10-1-2-11(22)7-21-6-10/h3-5,10-11,21H,1-2,6-7H2/t10-,11?,24?/m1/s1.
What are the key properties of (5R)-8-[3,5-bis(trifluoromethyl)phenyl]sulfinyl-3,8-diazabicyclo[3.2.1]octane?
(5R)-8-[3,5-bis(trifluoromethyl)phenyl]sulfinyl-3,8-diazabicyclo[3.2.1]octane has a molecular weight of 372.33 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-8-[3,5-bis(trifluoromethyl)phenyl]sulfinyl-3,8-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 155420269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).