4-bromo-1-(2,2-difluoro-3-methylbutyl)pyrrolo[3,2-c]pyridine

C12H13BrF2N2 — CID 146288288

IUPAC4-bromo-1-(2,2-difluoro-3-methylbutyl)pyrrolo[3,2-c]pyridine
SMILESCC(C)C(F)(F)Cn1ccc2c(Br)nccc21
InChIInChI=1S/C12H13BrF2N2/c1-8(2)12(14,15)7-17-6-4-9-10(17)3-5-16-11(9)13/h3-6,8H,7H2,1-2H3
InChIKeyJMVYOUVZESXUDI-UHFFFAOYSA-N
MW303.15 g/mol
LogP4.09
Rot. Bonds3

About 4-bromo-1-(2,2-difluoro-3-methylbutyl)pyrrolo[3,2-c]pyridine

4-bromo-1-(2,2-difluoro-3-methylbutyl)pyrrolo[3,2-c]pyridine (PubChem CID 146288288) has the molecular formula C12H13BrF2N2 and a molecular weight of 303.15 g/mol. Its IUPAC name is 4-bromo-1-(2,2-difluoro-3-methylbutyl)pyrrolo[3,2-c]pyridine.

Molecular Properties

Compound Name4-bromo-1-(2,2-difluoro-3-methylbutyl)pyrrolo[3,2-c]pyridine
PubChem CID146288288
Molecular FormulaC12H13BrF2N2
Molecular Weight303.15 g/mol
Exact Mass302.02
IUPAC Name4-bromo-1-(2,2-difluoro-3-methylbutyl)pyrrolo[3,2-c]pyridine
SMILESCC(C)C(F)(F)Cn1ccc2c(Br)nccc21
InChIInChI=1S/C12H13BrF2N2/c1-8(2)12(14,15)7-17-6-4-9-10(17)3-5-16-11(9)13/h3-6,8H,7H2,1-2H3
InChIKeyJMVYOUVZESXUDI-UHFFFAOYSA-N
XLogP4.09
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.15
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(2,2-difluoro-3-methylbutyl)pyrrolo[3,2-c]pyridine?
The IUPAC name of 4-bromo-1-(2,2-difluoro-3-methylbutyl)pyrrolo[3,2-c]pyridine (CID 146288288) is 4-bromo-1-(2,2-difluoro-3-methylbutyl)pyrrolo[3,2-c]pyridine.
What is the SMILES notation for 4-bromo-1-(2,2-difluoro-3-methylbutyl)pyrrolo[3,2-c]pyridine?
The canonical SMILES for 4-bromo-1-(2,2-difluoro-3-methylbutyl)pyrrolo[3,2-c]pyridine is CC(C)C(F)(F)Cn1ccc2c(Br)nccc21.
What is the InChIKey of 4-bromo-1-(2,2-difluoro-3-methylbutyl)pyrrolo[3,2-c]pyridine?
The InChIKey is JMVYOUVZESXUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF2N2/c1-8(2)12(14,15)7-17-6-4-9-10(17)3-5-16-11(9)13/h3-6,8H,7H2,1-2H3.
What are the key properties of 4-bromo-1-(2,2-difluoro-3-methylbutyl)pyrrolo[3,2-c]pyridine?
4-bromo-1-(2,2-difluoro-3-methylbutyl)pyrrolo[3,2-c]pyridine has a molecular weight of 303.15 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(2,2-difluoro-3-methylbutyl)pyrrolo[3,2-c]pyridine is sourced from PubChem (CID 146288288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).