7-bromo-4,4-difluoro-3,3-dimethylisoquinoline

C11H10BrF2N — CID 151183022

IUPAC7-bromo-4,4-difluoro-3,3-dimethylisoquinoline
SMILESCC1(C)N=Cc2cc(Br)ccc2C1(F)F
InChIInChI=1S/C11H10BrF2N/c1-10(2)11(13,14)9-4-3-8(12)5-7(9)6-15-10/h3-6H,1-2H3
InChIKeyNERXXHDYNPFFBF-UHFFFAOYSA-N
MW274.11 g/mol
LogP3.75
Rot. Bonds

About 7-bromo-4,4-difluoro-3,3-dimethylisoquinoline

7-bromo-4,4-difluoro-3,3-dimethylisoquinoline (PubChem CID 151183022) has the molecular formula C11H10BrF2N and a molecular weight of 274.11 g/mol. Its IUPAC name is 7-bromo-4,4-difluoro-3,3-dimethylisoquinoline.

Molecular Properties

Compound Name7-bromo-4,4-difluoro-3,3-dimethylisoquinoline
PubChem CID151183022
Molecular FormulaC11H10BrF2N
Molecular Weight274.11 g/mol
Exact Mass273.00
IUPAC Name7-bromo-4,4-difluoro-3,3-dimethylisoquinoline
SMILESCC1(C)N=Cc2cc(Br)ccc2C1(F)F
InChIInChI=1S/C11H10BrF2N/c1-10(2)11(13,14)9-4-3-8(12)5-7(9)6-15-10/h3-6H,1-2H3
InChIKeyNERXXHDYNPFFBF-UHFFFAOYSA-N
XLogP3.75
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.11
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-4,4-difluoro-3,3-dimethylisoquinoline?
The IUPAC name of 7-bromo-4,4-difluoro-3,3-dimethylisoquinoline (CID 151183022) is 7-bromo-4,4-difluoro-3,3-dimethylisoquinoline.
What is the SMILES notation for 7-bromo-4,4-difluoro-3,3-dimethylisoquinoline?
The canonical SMILES for 7-bromo-4,4-difluoro-3,3-dimethylisoquinoline is CC1(C)N=Cc2cc(Br)ccc2C1(F)F.
What is the InChIKey of 7-bromo-4,4-difluoro-3,3-dimethylisoquinoline?
The InChIKey is NERXXHDYNPFFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF2N/c1-10(2)11(13,14)9-4-3-8(12)5-7(9)6-15-10/h3-6H,1-2H3.
What are the key properties of 7-bromo-4,4-difluoro-3,3-dimethylisoquinoline?
7-bromo-4,4-difluoro-3,3-dimethylisoquinoline has a molecular weight of 274.11 g/mol, XLogP of 3.75, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4,4-difluoro-3,3-dimethylisoquinoline is sourced from PubChem (CID 151183022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).