8-bromo-6-(difluoromethyl)-5-fluoro-4-methylisoquinoline

C11H7BrF3N — CID 155399411

IUPAC8-bromo-6-(difluoromethyl)-5-fluoro-4-methylisoquinoline
SMILESCc1cncc2c(Br)cc(C(F)F)c(F)c12
InChIInChI=1S/C11H7BrF3N/c1-5-3-16-4-7-8(12)2-6(11(14)15)10(13)9(5)7/h2-4,11H,1H3
InChIKeyWRAIDEUTYTVAOV-UHFFFAOYSA-N
MW290.08 g/mol
LogP4.38
Rot. Bonds1

About 8-bromo-6-(difluoromethyl)-5-fluoro-4-methylisoquinoline

8-bromo-6-(difluoromethyl)-5-fluoro-4-methylisoquinoline (PubChem CID 155399411) has the molecular formula C11H7BrF3N and a molecular weight of 290.08 g/mol. Its IUPAC name is 8-bromo-6-(difluoromethyl)-5-fluoro-4-methylisoquinoline.

Molecular Properties

Compound Name8-bromo-6-(difluoromethyl)-5-fluoro-4-methylisoquinoline
PubChem CID155399411
Molecular FormulaC11H7BrF3N
Molecular Weight290.08 g/mol
Exact Mass288.97
IUPAC Name8-bromo-6-(difluoromethyl)-5-fluoro-4-methylisoquinoline
SMILESCc1cncc2c(Br)cc(C(F)F)c(F)c12
InChIInChI=1S/C11H7BrF3N/c1-5-3-16-4-7-8(12)2-6(11(14)15)10(13)9(5)7/h2-4,11H,1H3
InChIKeyWRAIDEUTYTVAOV-UHFFFAOYSA-N
XLogP4.38
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.08
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-6-(difluoromethyl)-5-fluoro-4-methylisoquinoline?
The IUPAC name of 8-bromo-6-(difluoromethyl)-5-fluoro-4-methylisoquinoline (CID 155399411) is 8-bromo-6-(difluoromethyl)-5-fluoro-4-methylisoquinoline.
What is the SMILES notation for 8-bromo-6-(difluoromethyl)-5-fluoro-4-methylisoquinoline?
The canonical SMILES for 8-bromo-6-(difluoromethyl)-5-fluoro-4-methylisoquinoline is Cc1cncc2c(Br)cc(C(F)F)c(F)c12.
What is the InChIKey of 8-bromo-6-(difluoromethyl)-5-fluoro-4-methylisoquinoline?
The InChIKey is WRAIDEUTYTVAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrF3N/c1-5-3-16-4-7-8(12)2-6(11(14)15)10(13)9(5)7/h2-4,11H,1H3.
What are the key properties of 8-bromo-6-(difluoromethyl)-5-fluoro-4-methylisoquinoline?
8-bromo-6-(difluoromethyl)-5-fluoro-4-methylisoquinoline has a molecular weight of 290.08 g/mol, XLogP of 4.38, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-6-(difluoromethyl)-5-fluoro-4-methylisoquinoline is sourced from PubChem (CID 155399411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).