2,2,2-trifluoro-1-[12-(4-fluorophenyl)-10-methyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]ethanone

C19H13F4NOS — CID 11646575

IUPAC2,2,2-trifluoro-1-[12-(4-fluorophenyl)-10-methyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]ethanone
SMILESCc1nc2sc3c(c2c(-c2ccc(F)cc2)c1C(=O)C(F)(F)F)CCC3
InChIInChI=1S/C19H13F4NOS/c1-9-14(17(25)19(21,22)23)15(10-5-7-11(20)8-6-10)16-12-3-2-4-13(12)26-18(16)24-9/h5-8H,2-4H2,1H3
InChIKeyOXDHCVKCBJPZJS-UHFFFAOYSA-N
MW379.38 g/mol
LogP5.64
Rot. Bonds2

About 2,2,2-trifluoro-1-[12-(4-fluorophenyl)-10-methyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]ethanone

2,2,2-trifluoro-1-[12-(4-fluorophenyl)-10-methyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]ethanone (PubChem CID 11646575) has the molecular formula C19H13F4NOS and a molecular weight of 379.38 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[12-(4-fluorophenyl)-10-methyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[12-(4-fluorophenyl)-10-methyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]ethanone
PubChem CID11646575
Molecular FormulaC19H13F4NOS
Molecular Weight379.38 g/mol
Exact Mass379.07
IUPAC Name2,2,2-trifluoro-1-[12-(4-fluorophenyl)-10-methyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]ethanone
SMILESCc1nc2sc3c(c2c(-c2ccc(F)cc2)c1C(=O)C(F)(F)F)CCC3
InChIInChI=1S/C19H13F4NOS/c1-9-14(17(25)19(21,22)23)15(10-5-7-11(20)8-6-10)16-12-3-2-4-13(12)26-18(16)24-9/h5-8H,2-4H2,1H3
InChIKeyOXDHCVKCBJPZJS-UHFFFAOYSA-N
XLogP5.64
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.38
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2,2,2-trifluoro-1-[12-(4-fluorophenyl)-10-methyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[12-(4-fluorophenyl)-10-methyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[12-(4-fluorophenyl)-10-methyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]ethanone (CID 11646575) is 2,2,2-trifluoro-1-[12-(4-fluorophenyl)-10-methyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[12-(4-fluorophenyl)-10-methyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[12-(4-fluorophenyl)-10-methyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]ethanone is Cc1nc2sc3c(c2c(-c2ccc(F)cc2)c1C(=O)C(F)(F)F)CCC3.
What is the InChIKey of 2,2,2-trifluoro-1-[12-(4-fluorophenyl)-10-methyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]ethanone?
The InChIKey is OXDHCVKCBJPZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F4NOS/c1-9-14(17(25)19(21,22)23)15(10-5-7-11(20)8-6-10)16-12-3-2-4-13(12)26-18(16)24-9/h5-8H,2-4H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-[12-(4-fluorophenyl)-10-methyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]ethanone?
2,2,2-trifluoro-1-[12-(4-fluorophenyl)-10-methyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]ethanone has a molecular weight of 379.38 g/mol, XLogP of 5.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[12-(4-fluorophenyl)-10-methyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]ethanone is sourced from PubChem (CID 11646575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).