3-(2,2-difluoroethoxy)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-one

C12H12F2N2O2 — CID 103206511

IUPAC3-(2,2-difluoroethoxy)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-one
SMILESO=C(CCOCC(F)F)c1c[nH]c2ncccc12
InChIInChI=1S/C12H12F2N2O2/c13-11(14)7-18-5-3-10(17)9-6-16-12-8(9)2-1-4-15-12/h1-2,4,6,11H,3,5,7H2,(H,15,16)
InChIKeyQTNMZYMZEKYVKG-UHFFFAOYSA-N
MW254.24 g/mol
LogP2.42
Rot. Bonds6

About 3-(2,2-difluoroethoxy)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-one

3-(2,2-difluoroethoxy)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-one (PubChem CID 103206511) has the molecular formula C12H12F2N2O2 and a molecular weight of 254.24 g/mol. Its IUPAC name is 3-(2,2-difluoroethoxy)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-one.

Molecular Properties

Compound Name3-(2,2-difluoroethoxy)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-one
PubChem CID103206511
Molecular FormulaC12H12F2N2O2
Molecular Weight254.24 g/mol
Exact Mass254.09
IUPAC Name3-(2,2-difluoroethoxy)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-one
SMILESO=C(CCOCC(F)F)c1c[nH]c2ncccc12
InChIInChI=1S/C12H12F2N2O2/c13-11(14)7-18-5-3-10(17)9-6-16-12-8(9)2-1-4-15-12/h1-2,4,6,11H,3,5,7H2,(H,15,16)
InChIKeyQTNMZYMZEKYVKG-UHFFFAOYSA-N
XLogP2.42
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethoxy)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-one?
The IUPAC name of 3-(2,2-difluoroethoxy)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-one (CID 103206511) is 3-(2,2-difluoroethoxy)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-one.
What is the SMILES notation for 3-(2,2-difluoroethoxy)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-one?
The canonical SMILES for 3-(2,2-difluoroethoxy)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-one is O=C(CCOCC(F)F)c1c[nH]c2ncccc12.
What is the InChIKey of 3-(2,2-difluoroethoxy)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-one?
The InChIKey is QTNMZYMZEKYVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O2/c13-11(14)7-18-5-3-10(17)9-6-16-12-8(9)2-1-4-15-12/h1-2,4,6,11H,3,5,7H2,(H,15,16).
What are the key properties of 3-(2,2-difluoroethoxy)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-one?
3-(2,2-difluoroethoxy)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-one has a molecular weight of 254.24 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethoxy)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-one is sourced from PubChem (CID 103206511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).