1,1,1,3,3,3-hexafluoropropan-2-yl 3-bromo-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate

C11H7BrF6N2O2 — CID 138619169

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 3-bromo-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1Cc2cc(Br)cnc2C1
InChIInChI=1S/C11H7BrF6N2O2/c12-6-1-5-3-20(4-7(5)19-2-6)9(21)22-8(10(13,14)15)11(16,17)18/h1-2,8H,3-4H2
InChIKeyXEKSALKEDARQJO-UHFFFAOYSA-N
MW393.08 g/mol
LogP3.79
Rot. Bonds1

About 1,1,1,3,3,3-hexafluoropropan-2-yl 3-bromo-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 3-bromo-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate (PubChem CID 138619169) has the molecular formula C11H7BrF6N2O2 and a molecular weight of 393.08 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 3-bromo-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 3-bromo-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
PubChem CID138619169
Molecular FormulaC11H7BrF6N2O2
Molecular Weight393.08 g/mol
Exact Mass391.96
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 3-bromo-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1Cc2cc(Br)cnc2C1
InChIInChI=1S/C11H7BrF6N2O2/c12-6-1-5-3-20(4-7(5)19-2-6)9(21)22-8(10(13,14)15)11(16,17)18/h1-2,8H,3-4H2
InChIKeyXEKSALKEDARQJO-UHFFFAOYSA-N
XLogP3.79
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.08
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 3-bromo-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 3-bromo-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate (CID 138619169) is 1,1,1,3,3,3-hexafluoropropan-2-yl 3-bromo-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 3-bromo-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 3-bromo-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate is O=C(OC(C(F)(F)F)C(F)(F)F)N1Cc2cc(Br)cnc2C1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 3-bromo-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate?
The InChIKey is XEKSALKEDARQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrF6N2O2/c12-6-1-5-3-20(4-7(5)19-2-6)9(21)22-8(10(13,14)15)11(16,17)18/h1-2,8H,3-4H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 3-bromo-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 3-bromo-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate has a molecular weight of 393.08 g/mol, XLogP of 3.79, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 3-bromo-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 138619169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).