8-[3-bromo-4-(trifluoromethyl)phenyl]-5-oxa-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione

C17H11BrF3NO3 — CID 70204957

IUPAC8-[3-bromo-4-(trifluoromethyl)phenyl]-5-oxa-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione
SMILESO=C1CCC2=C1C(c1ccc(C(F)(F)F)c(Br)c1)C1=C(COC1=O)N2
InChIInChI=1S/C17H11BrF3NO3/c18-9-5-7(1-2-8(9)17(19,20)21)13-14-10(3-4-12(14)23)22-11-6-25-16(24)15(11)13/h1-2,5,13,22H,3-4,6H2
InChIKeyGCIRCJKFPSMKFU-UHFFFAOYSA-N
MW414.18 g/mol
LogP3.58
Rot. Bonds1

About 8-[3-bromo-4-(trifluoromethyl)phenyl]-5-oxa-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione

8-[3-bromo-4-(trifluoromethyl)phenyl]-5-oxa-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione (PubChem CID 70204957) has the molecular formula C17H11BrF3NO3 and a molecular weight of 414.18 g/mol. Its IUPAC name is 8-[3-bromo-4-(trifluoromethyl)phenyl]-5-oxa-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione.

Molecular Properties

Compound Name8-[3-bromo-4-(trifluoromethyl)phenyl]-5-oxa-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione
PubChem CID70204957
Molecular FormulaC17H11BrF3NO3
Molecular Weight414.18 g/mol
Exact Mass412.99
IUPAC Name8-[3-bromo-4-(trifluoromethyl)phenyl]-5-oxa-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione
SMILESO=C1CCC2=C1C(c1ccc(C(F)(F)F)c(Br)c1)C1=C(COC1=O)N2
InChIInChI=1S/C17H11BrF3NO3/c18-9-5-7(1-2-8(9)17(19,20)21)13-14-10(3-4-12(14)23)22-11-6-25-16(24)15(11)13/h1-2,5,13,22H,3-4,6H2
InChIKeyGCIRCJKFPSMKFU-UHFFFAOYSA-N
XLogP3.58
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.18
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[3-bromo-4-(trifluoromethyl)phenyl]-5-oxa-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione?
The IUPAC name of 8-[3-bromo-4-(trifluoromethyl)phenyl]-5-oxa-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione (CID 70204957) is 8-[3-bromo-4-(trifluoromethyl)phenyl]-5-oxa-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione.
What is the SMILES notation for 8-[3-bromo-4-(trifluoromethyl)phenyl]-5-oxa-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione?
The canonical SMILES for 8-[3-bromo-4-(trifluoromethyl)phenyl]-5-oxa-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione is O=C1CCC2=C1C(c1ccc(C(F)(F)F)c(Br)c1)C1=C(COC1=O)N2.
What is the InChIKey of 8-[3-bromo-4-(trifluoromethyl)phenyl]-5-oxa-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione?
The InChIKey is GCIRCJKFPSMKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrF3NO3/c18-9-5-7(1-2-8(9)17(19,20)21)13-14-10(3-4-12(14)23)22-11-6-25-16(24)15(11)13/h1-2,5,13,22H,3-4,6H2.
What are the key properties of 8-[3-bromo-4-(trifluoromethyl)phenyl]-5-oxa-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione?
8-[3-bromo-4-(trifluoromethyl)phenyl]-5-oxa-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione has a molecular weight of 414.18 g/mol, XLogP of 3.58, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-bromo-4-(trifluoromethyl)phenyl]-5-oxa-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione is sourced from PubChem (CID 70204957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).