7-methyl-7-(2,2,2-trifluoroethyl)-3-thia-9,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10,12,14-hexaene

C16H13F3N2S — CID 168869312

IUPAC7-methyl-7-(2,2,2-trifluoroethyl)-3-thia-9,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10,12,14-hexaene
SMILESCC1(CC(F)(F)F)Cn2c(nc3ccccc32)-c2sccc21
InChIInChI=1S/C16H13F3N2S/c1-15(8-16(17,18)19)9-21-12-5-3-2-4-11(12)20-14(21)13-10(15)6-7-22-13/h2-7H,8-9H2,1H3
InChIKeyWVEBWJWJLQGICR-UHFFFAOYSA-N
MW322.36 g/mol
LogP4.99
Rot. Bonds1

About 7-methyl-7-(2,2,2-trifluoroethyl)-3-thia-9,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10,12,14-hexaene

7-methyl-7-(2,2,2-trifluoroethyl)-3-thia-9,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10,12,14-hexaene (PubChem CID 168869312) has the molecular formula C16H13F3N2S and a molecular weight of 322.36 g/mol. Its IUPAC name is 7-methyl-7-(2,2,2-trifluoroethyl)-3-thia-9,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10,12,14-hexaene.

Molecular Properties

Compound Name7-methyl-7-(2,2,2-trifluoroethyl)-3-thia-9,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10,12,14-hexaene
PubChem CID168869312
Molecular FormulaC16H13F3N2S
Molecular Weight322.36 g/mol
Exact Mass322.08
IUPAC Name7-methyl-7-(2,2,2-trifluoroethyl)-3-thia-9,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10,12,14-hexaene
SMILESCC1(CC(F)(F)F)Cn2c(nc3ccccc32)-c2sccc21
InChIInChI=1S/C16H13F3N2S/c1-15(8-16(17,18)19)9-21-12-5-3-2-4-11(12)20-14(21)13-10(15)6-7-22-13/h2-7H,8-9H2,1H3
InChIKeyWVEBWJWJLQGICR-UHFFFAOYSA-N
XLogP4.99
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 7-methyl-7-(2,2,2-trifluoroethyl)-3-thia-9,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10,12,14-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-7-(2,2,2-trifluoroethyl)-3-thia-9,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10,12,14-hexaene?
The IUPAC name of 7-methyl-7-(2,2,2-trifluoroethyl)-3-thia-9,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10,12,14-hexaene (CID 168869312) is 7-methyl-7-(2,2,2-trifluoroethyl)-3-thia-9,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10,12,14-hexaene.
What is the SMILES notation for 7-methyl-7-(2,2,2-trifluoroethyl)-3-thia-9,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10,12,14-hexaene?
The canonical SMILES for 7-methyl-7-(2,2,2-trifluoroethyl)-3-thia-9,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10,12,14-hexaene is CC1(CC(F)(F)F)Cn2c(nc3ccccc32)-c2sccc21.
What is the InChIKey of 7-methyl-7-(2,2,2-trifluoroethyl)-3-thia-9,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10,12,14-hexaene?
The InChIKey is WVEBWJWJLQGICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2S/c1-15(8-16(17,18)19)9-21-12-5-3-2-4-11(12)20-14(21)13-10(15)6-7-22-13/h2-7H,8-9H2,1H3.
What are the key properties of 7-methyl-7-(2,2,2-trifluoroethyl)-3-thia-9,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10,12,14-hexaene?
7-methyl-7-(2,2,2-trifluoroethyl)-3-thia-9,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10,12,14-hexaene has a molecular weight of 322.36 g/mol, XLogP of 4.99, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-7-(2,2,2-trifluoroethyl)-3-thia-9,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10,12,14-hexaene is sourced from PubChem (CID 168869312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).