8-[4-(trifluoromethoxy)phenyl]sulfonyl-8-azabicyclo[3.2.1]oct-2-ene

C14H14F3NO3S — CID 90627378

IUPAC8-[4-(trifluoromethoxy)phenyl]sulfonyl-8-azabicyclo[3.2.1]oct-2-ene
SMILESO=S(=O)(c1ccc(OC(F)(F)F)cc1)N1C2C=CCC1CC2
InChIInChI=1S/C14H14F3NO3S/c15-14(16,17)21-12-6-8-13(9-7-12)22(19,20)18-10-2-1-3-11(18)5-4-10/h1-2,6-11H,3-5H2
InChIKeyFBVCBWNXBWNYFC-UHFFFAOYSA-N
MW333.33 g/mol
LogP3.07
Rot. Bonds3

About 8-[4-(trifluoromethoxy)phenyl]sulfonyl-8-azabicyclo[3.2.1]oct-2-ene

8-[4-(trifluoromethoxy)phenyl]sulfonyl-8-azabicyclo[3.2.1]oct-2-ene (PubChem CID 90627378) has the molecular formula C14H14F3NO3S and a molecular weight of 333.33 g/mol. Its IUPAC name is 8-[4-(trifluoromethoxy)phenyl]sulfonyl-8-azabicyclo[3.2.1]oct-2-ene.

Molecular Properties

Compound Name8-[4-(trifluoromethoxy)phenyl]sulfonyl-8-azabicyclo[3.2.1]oct-2-ene
PubChem CID90627378
Molecular FormulaC14H14F3NO3S
Molecular Weight333.33 g/mol
Exact Mass333.06
IUPAC Name8-[4-(trifluoromethoxy)phenyl]sulfonyl-8-azabicyclo[3.2.1]oct-2-ene
SMILESO=S(=O)(c1ccc(OC(F)(F)F)cc1)N1C2C=CCC1CC2
InChIInChI=1S/C14H14F3NO3S/c15-14(16,17)21-12-6-8-13(9-7-12)22(19,20)18-10-2-1-3-11(18)5-4-10/h1-2,6-11H,3-5H2
InChIKeyFBVCBWNXBWNYFC-UHFFFAOYSA-N
XLogP3.07
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.33
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

8-(4-methoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene
CID 90627390
8-(4-ethylphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene
CID 90627345
[(1R,5R)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 99883619
8-(3-fluoro-4-methoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene
CID 73168825
(1R,5R)-8-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-8-azabicyclo[3.2.1]oct-2-ene
CID 99883991
8-naphthalen-1-ylsulfonyl-8-azabicyclo[3.2.1]oct-2-ene
CID 90627364
4-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]morpholine
CID 118314272
1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-4-ium
CID 2079401
[1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanol
CID 62373102
4-phenyl-1-[(3R)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]triazole
CID 99987096
3-phenyl-5-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-1,2,4-oxadiazole
CID 24731349
4-phenyl-1-[1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]triazole
CID 86264972

Frequently Asked Questions

What is the IUPAC name of 8-[4-(trifluoromethoxy)phenyl]sulfonyl-8-azabicyclo[3.2.1]oct-2-ene?
The IUPAC name of 8-[4-(trifluoromethoxy)phenyl]sulfonyl-8-azabicyclo[3.2.1]oct-2-ene (CID 90627378) is 8-[4-(trifluoromethoxy)phenyl]sulfonyl-8-azabicyclo[3.2.1]oct-2-ene.
What is the SMILES notation for 8-[4-(trifluoromethoxy)phenyl]sulfonyl-8-azabicyclo[3.2.1]oct-2-ene?
The canonical SMILES for 8-[4-(trifluoromethoxy)phenyl]sulfonyl-8-azabicyclo[3.2.1]oct-2-ene is O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1C2C=CCC1CC2.
What is the InChIKey of 8-[4-(trifluoromethoxy)phenyl]sulfonyl-8-azabicyclo[3.2.1]oct-2-ene?
The InChIKey is FBVCBWNXBWNYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO3S/c15-14(16,17)21-12-6-8-13(9-7-12)22(19,20)18-10-2-1-3-11(18)5-4-10/h1-2,6-11H,3-5H2.
What are the key properties of 8-[4-(trifluoromethoxy)phenyl]sulfonyl-8-azabicyclo[3.2.1]oct-2-ene?
8-[4-(trifluoromethoxy)phenyl]sulfonyl-8-azabicyclo[3.2.1]oct-2-ene has a molecular weight of 333.33 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(trifluoromethoxy)phenyl]sulfonyl-8-azabicyclo[3.2.1]oct-2-ene is sourced from PubChem (CID 90627378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).