9-bromo-8-methoxy-6,6-dimethyl-3-(trifluoromethoxy)-5H-benzo[b]carbazol-11-one

C20H15BrF3NO3 — CID 66835151

IUPAC9-bromo-8-methoxy-6,6-dimethyl-3-(trifluoromethoxy)-5H-benzo[b]carbazol-11-one
SMILESCOc1cc2c(cc1Br)C(=O)c1c([nH]c3cc(OC(F)(F)F)ccc13)C2(C)C
InChIInChI=1S/C20H15BrF3NO3/c1-19(2)12-8-15(27-3)13(21)7-11(12)17(26)16-10-5-4-9(28-20(22,23)24)6-14(10)25-18(16)19/h4-8,25H,1-3H3
InChIKeyMNYZUDCMJPBNDP-UHFFFAOYSA-N
MW454.24 g/mol
LogP5.71
Rot. Bonds2

About 9-bromo-8-methoxy-6,6-dimethyl-3-(trifluoromethoxy)-5H-benzo[b]carbazol-11-one

9-bromo-8-methoxy-6,6-dimethyl-3-(trifluoromethoxy)-5H-benzo[b]carbazol-11-one (PubChem CID 66835151) has the molecular formula C20H15BrF3NO3 and a molecular weight of 454.24 g/mol. Its IUPAC name is 9-bromo-8-methoxy-6,6-dimethyl-3-(trifluoromethoxy)-5H-benzo[b]carbazol-11-one.

Molecular Properties

Compound Name9-bromo-8-methoxy-6,6-dimethyl-3-(trifluoromethoxy)-5H-benzo[b]carbazol-11-one
PubChem CID66835151
Molecular FormulaC20H15BrF3NO3
Molecular Weight454.24 g/mol
Exact Mass453.02
IUPAC Name9-bromo-8-methoxy-6,6-dimethyl-3-(trifluoromethoxy)-5H-benzo[b]carbazol-11-one
SMILESCOc1cc2c(cc1Br)C(=O)c1c([nH]c3cc(OC(F)(F)F)ccc13)C2(C)C
InChIInChI=1S/C20H15BrF3NO3/c1-19(2)12-8-15(27-3)13(21)7-11(12)17(26)16-10-5-4-9(28-20(22,23)24)6-14(10)25-18(16)19/h4-8,25H,1-3H3
InChIKeyMNYZUDCMJPBNDP-UHFFFAOYSA-N
XLogP5.71
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.24
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-8-methoxy-6,6-dimethyl-3-(trifluoromethoxy)-5H-benzo[b]carbazol-11-one?
The IUPAC name of 9-bromo-8-methoxy-6,6-dimethyl-3-(trifluoromethoxy)-5H-benzo[b]carbazol-11-one (CID 66835151) is 9-bromo-8-methoxy-6,6-dimethyl-3-(trifluoromethoxy)-5H-benzo[b]carbazol-11-one.
What is the SMILES notation for 9-bromo-8-methoxy-6,6-dimethyl-3-(trifluoromethoxy)-5H-benzo[b]carbazol-11-one?
The canonical SMILES for 9-bromo-8-methoxy-6,6-dimethyl-3-(trifluoromethoxy)-5H-benzo[b]carbazol-11-one is COc1cc2c(cc1Br)C(=O)c1c([nH]c3cc(OC(F)(F)F)ccc13)C2(C)C.
What is the InChIKey of 9-bromo-8-methoxy-6,6-dimethyl-3-(trifluoromethoxy)-5H-benzo[b]carbazol-11-one?
The InChIKey is MNYZUDCMJPBNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrF3NO3/c1-19(2)12-8-15(27-3)13(21)7-11(12)17(26)16-10-5-4-9(28-20(22,23)24)6-14(10)25-18(16)19/h4-8,25H,1-3H3.
What are the key properties of 9-bromo-8-methoxy-6,6-dimethyl-3-(trifluoromethoxy)-5H-benzo[b]carbazol-11-one?
9-bromo-8-methoxy-6,6-dimethyl-3-(trifluoromethoxy)-5H-benzo[b]carbazol-11-one has a molecular weight of 454.24 g/mol, XLogP of 5.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-8-methoxy-6,6-dimethyl-3-(trifluoromethoxy)-5H-benzo[b]carbazol-11-one is sourced from PubChem (CID 66835151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).