3-fluoro-10-methyl-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5,9-tetraene

C18H14F4N2O2S — CID 91228408

IUPAC3-fluoro-10-methyl-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5,9-tetraene
SMILESCC1=CC2c3cccc(F)c3C(C1)N2S(=O)(=O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C18H14F4N2O2S/c1-10-7-14-12-3-2-4-13(19)17(12)15(8-10)24(14)27(25,26)11-5-6-16(23-9-11)18(20,21)22/h2-7,9,14-15H,8H2,1H3
InChIKeyZMRZCEFTHOKBII-UHFFFAOYSA-N
MW398.38 g/mol
LogP4.38
Rot. Bonds2

About 3-fluoro-10-methyl-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5,9-tetraene

3-fluoro-10-methyl-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5,9-tetraene (PubChem CID 91228408) has the molecular formula C18H14F4N2O2S and a molecular weight of 398.38 g/mol. Its IUPAC name is 3-fluoro-10-methyl-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5,9-tetraene.

Molecular Properties

Compound Name3-fluoro-10-methyl-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5,9-tetraene
PubChem CID91228408
Molecular FormulaC18H14F4N2O2S
Molecular Weight398.38 g/mol
Exact Mass398.07
IUPAC Name3-fluoro-10-methyl-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5,9-tetraene
SMILESCC1=CC2c3cccc(F)c3C(C1)N2S(=O)(=O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C18H14F4N2O2S/c1-10-7-14-12-3-2-4-13(19)17(12)15(8-10)24(14)27(25,26)11-5-6-16(23-9-11)18(20,21)22/h2-7,9,14-15H,8H2,1H3
InChIKeyZMRZCEFTHOKBII-UHFFFAOYSA-N
XLogP4.38
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-10-methyl-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5,9-tetraene?
The IUPAC name of 3-fluoro-10-methyl-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5,9-tetraene (CID 91228408) is 3-fluoro-10-methyl-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5,9-tetraene.
What is the SMILES notation for 3-fluoro-10-methyl-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5,9-tetraene?
The canonical SMILES for 3-fluoro-10-methyl-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5,9-tetraene is CC1=CC2c3cccc(F)c3C(C1)N2S(=O)(=O)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of 3-fluoro-10-methyl-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5,9-tetraene?
The InChIKey is ZMRZCEFTHOKBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F4N2O2S/c1-10-7-14-12-3-2-4-13(19)17(12)15(8-10)24(14)27(25,26)11-5-6-16(23-9-11)18(20,21)22/h2-7,9,14-15H,8H2,1H3.
What are the key properties of 3-fluoro-10-methyl-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5,9-tetraene?
3-fluoro-10-methyl-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5,9-tetraene has a molecular weight of 398.38 g/mol, XLogP of 4.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-10-methyl-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5,9-tetraene is sourced from PubChem (CID 91228408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).