(1-tert-butylpyrrolo[2,3-b]pyridin-6-yl) trifluoromethanesulfonate

C12H13F3N2O3S — CID 135063374

IUPAC(1-tert-butylpyrrolo[2,3-b]pyridin-6-yl) trifluoromethanesulfonate
SMILESCC(C)(C)n1ccc2ccc(OS(=O)(=O)C(F)(F)F)nc21
InChIInChI=1S/C12H13F3N2O3S/c1-11(2,3)17-7-6-8-4-5-9(16-10(8)17)20-21(18,19)12(13,14)15/h4-7H,1-3H3
InChIKeyKAGGCPKFWBHDSK-UHFFFAOYSA-N
MW322.31 g/mol
LogP3.02
Rot. Bonds2

About (1-tert-butylpyrrolo[2,3-b]pyridin-6-yl) trifluoromethanesulfonate

(1-tert-butylpyrrolo[2,3-b]pyridin-6-yl) trifluoromethanesulfonate (PubChem CID 135063374) has the molecular formula C12H13F3N2O3S and a molecular weight of 322.31 g/mol. Its IUPAC name is (1-tert-butylpyrrolo[2,3-b]pyridin-6-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1-tert-butylpyrrolo[2,3-b]pyridin-6-yl) trifluoromethanesulfonate
PubChem CID135063374
Molecular FormulaC12H13F3N2O3S
Molecular Weight322.31 g/mol
Exact Mass322.06
IUPAC Name(1-tert-butylpyrrolo[2,3-b]pyridin-6-yl) trifluoromethanesulfonate
SMILESCC(C)(C)n1ccc2ccc(OS(=O)(=O)C(F)(F)F)nc21
InChIInChI=1S/C12H13F3N2O3S/c1-11(2,3)17-7-6-8-4-5-9(16-10(8)17)20-21(18,19)12(13,14)15/h4-7H,1-3H3
InChIKeyKAGGCPKFWBHDSK-UHFFFAOYSA-N
XLogP3.02
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-tert-butylpyrrolo[2,3-b]pyridin-6-yl) trifluoromethanesulfonate?
The IUPAC name of (1-tert-butylpyrrolo[2,3-b]pyridin-6-yl) trifluoromethanesulfonate (CID 135063374) is (1-tert-butylpyrrolo[2,3-b]pyridin-6-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1-tert-butylpyrrolo[2,3-b]pyridin-6-yl) trifluoromethanesulfonate?
The canonical SMILES for (1-tert-butylpyrrolo[2,3-b]pyridin-6-yl) trifluoromethanesulfonate is CC(C)(C)n1ccc2ccc(OS(=O)(=O)C(F)(F)F)nc21.
What is the InChIKey of (1-tert-butylpyrrolo[2,3-b]pyridin-6-yl) trifluoromethanesulfonate?
The InChIKey is KAGGCPKFWBHDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O3S/c1-11(2,3)17-7-6-8-4-5-9(16-10(8)17)20-21(18,19)12(13,14)15/h4-7H,1-3H3.
What are the key properties of (1-tert-butylpyrrolo[2,3-b]pyridin-6-yl) trifluoromethanesulfonate?
(1-tert-butylpyrrolo[2,3-b]pyridin-6-yl) trifluoromethanesulfonate has a molecular weight of 322.31 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-tert-butylpyrrolo[2,3-b]pyridin-6-yl) trifluoromethanesulfonate is sourced from PubChem (CID 135063374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).