12-bromo-9-methoxy-6-methyl-10-(trifluoromethyl)tricyclo[6.4.0.02,4]dodeca-1,5,7,9,11-pentaene

C15H12BrF3O — CID 90902719

IUPAC12-bromo-9-methoxy-6-methyl-10-(trifluoromethyl)tricyclo[6.4.0.02,4]dodeca-1,5,7,9,11-pentaene
SMILESCOc1c(C(F)(F)F)cc(Br)c2c1=CC(C)=CC1CC=21
InChIInChI=1S/C15H12BrF3O/c1-7-3-8-5-9(8)13-10(4-7)14(20-2)11(6-12(13)16)15(17,18)19/h3-4,6,8H,5H2,1-2H3
InChIKeyKPXFOGDZZCZZAQ-UHFFFAOYSA-N
MW345.16 g/mol
LogP3.39
Rot. Bonds1

About 12-bromo-9-methoxy-6-methyl-10-(trifluoromethyl)tricyclo[6.4.0.02,4]dodeca-1,5,7,9,11-pentaene

12-bromo-9-methoxy-6-methyl-10-(trifluoromethyl)tricyclo[6.4.0.02,4]dodeca-1,5,7,9,11-pentaene (PubChem CID 90902719) has the molecular formula C15H12BrF3O and a molecular weight of 345.16 g/mol. Its IUPAC name is 12-bromo-9-methoxy-6-methyl-10-(trifluoromethyl)tricyclo[6.4.0.02,4]dodeca-1,5,7,9,11-pentaene.

Molecular Properties

Compound Name12-bromo-9-methoxy-6-methyl-10-(trifluoromethyl)tricyclo[6.4.0.02,4]dodeca-1,5,7,9,11-pentaene
PubChem CID90902719
Molecular FormulaC15H12BrF3O
Molecular Weight345.16 g/mol
Exact Mass344.00
IUPAC Name12-bromo-9-methoxy-6-methyl-10-(trifluoromethyl)tricyclo[6.4.0.02,4]dodeca-1,5,7,9,11-pentaene
SMILESCOc1c(C(F)(F)F)cc(Br)c2c1=CC(C)=CC1CC=21
InChIInChI=1S/C15H12BrF3O/c1-7-3-8-5-9(8)13-10(4-7)14(20-2)11(6-12(13)16)15(17,18)19/h3-4,6,8H,5H2,1-2H3
InChIKeyKPXFOGDZZCZZAQ-UHFFFAOYSA-N
XLogP3.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.16
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

CID 138465024
CID 138465024
CID 176941943
CID 176941943

Frequently Asked Questions

What is the IUPAC name of 12-bromo-9-methoxy-6-methyl-10-(trifluoromethyl)tricyclo[6.4.0.02,4]dodeca-1,5,7,9,11-pentaene?
The IUPAC name of 12-bromo-9-methoxy-6-methyl-10-(trifluoromethyl)tricyclo[6.4.0.02,4]dodeca-1,5,7,9,11-pentaene (CID 90902719) is 12-bromo-9-methoxy-6-methyl-10-(trifluoromethyl)tricyclo[6.4.0.02,4]dodeca-1,5,7,9,11-pentaene.
What is the SMILES notation for 12-bromo-9-methoxy-6-methyl-10-(trifluoromethyl)tricyclo[6.4.0.02,4]dodeca-1,5,7,9,11-pentaene?
The canonical SMILES for 12-bromo-9-methoxy-6-methyl-10-(trifluoromethyl)tricyclo[6.4.0.02,4]dodeca-1,5,7,9,11-pentaene is COc1c(C(F)(F)F)cc(Br)c2c1=CC(C)=CC1CC=21.
What is the InChIKey of 12-bromo-9-methoxy-6-methyl-10-(trifluoromethyl)tricyclo[6.4.0.02,4]dodeca-1,5,7,9,11-pentaene?
The InChIKey is KPXFOGDZZCZZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrF3O/c1-7-3-8-5-9(8)13-10(4-7)14(20-2)11(6-12(13)16)15(17,18)19/h3-4,6,8H,5H2,1-2H3.
What are the key properties of 12-bromo-9-methoxy-6-methyl-10-(trifluoromethyl)tricyclo[6.4.0.02,4]dodeca-1,5,7,9,11-pentaene?
12-bromo-9-methoxy-6-methyl-10-(trifluoromethyl)tricyclo[6.4.0.02,4]dodeca-1,5,7,9,11-pentaene has a molecular weight of 345.16 g/mol, XLogP of 3.39, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12-bromo-9-methoxy-6-methyl-10-(trifluoromethyl)tricyclo[6.4.0.02,4]dodeca-1,5,7,9,11-pentaene is sourced from PubChem (CID 90902719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).