3-(2,2-difluoroethoxy)-1-(1H-pyrrol-2-yl)propan-1-one

C9H11F2NO2 — CID 103206683

IUPAC3-(2,2-difluoroethoxy)-1-(1H-pyrrol-2-yl)propan-1-one
SMILESO=C(CCOCC(F)F)c1ccc[nH]1
InChIInChI=1S/C9H11F2NO2/c10-9(11)6-14-5-3-8(13)7-2-1-4-12-7/h1-2,4,9,12H,3,5-6H2
InChIKeyUNYXLPKFOBGONN-UHFFFAOYSA-N
MW203.19 g/mol
LogP1.87
Rot. Bonds6

About 3-(2,2-difluoroethoxy)-1-(1H-pyrrol-2-yl)propan-1-one

3-(2,2-difluoroethoxy)-1-(1H-pyrrol-2-yl)propan-1-one (PubChem CID 103206683) has the molecular formula C9H11F2NO2 and a molecular weight of 203.19 g/mol. Its IUPAC name is 3-(2,2-difluoroethoxy)-1-(1H-pyrrol-2-yl)propan-1-one.

Molecular Properties

Compound Name3-(2,2-difluoroethoxy)-1-(1H-pyrrol-2-yl)propan-1-one
PubChem CID103206683
Molecular FormulaC9H11F2NO2
Molecular Weight203.19 g/mol
Exact Mass203.08
IUPAC Name3-(2,2-difluoroethoxy)-1-(1H-pyrrol-2-yl)propan-1-one
SMILESO=C(CCOCC(F)F)c1ccc[nH]1
InChIInChI=1S/C9H11F2NO2/c10-9(11)6-14-5-3-8(13)7-2-1-4-12-7/h1-2,4,9,12H,3,5-6H2
InChIKeyUNYXLPKFOBGONN-UHFFFAOYSA-N
XLogP1.87
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.19
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-pyrrol-2-yl)propan-1-one?
The IUPAC name of 3-(2,2-difluoroethoxy)-1-(1H-pyrrol-2-yl)propan-1-one (CID 103206683) is 3-(2,2-difluoroethoxy)-1-(1H-pyrrol-2-yl)propan-1-one.
What is the SMILES notation for 3-(2,2-difluoroethoxy)-1-(1H-pyrrol-2-yl)propan-1-one?
The canonical SMILES for 3-(2,2-difluoroethoxy)-1-(1H-pyrrol-2-yl)propan-1-one is O=C(CCOCC(F)F)c1ccc[nH]1.
What is the InChIKey of 3-(2,2-difluoroethoxy)-1-(1H-pyrrol-2-yl)propan-1-one?
The InChIKey is UNYXLPKFOBGONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2NO2/c10-9(11)6-14-5-3-8(13)7-2-1-4-12-7/h1-2,4,9,12H,3,5-6H2.
What are the key properties of 3-(2,2-difluoroethoxy)-1-(1H-pyrrol-2-yl)propan-1-one?
3-(2,2-difluoroethoxy)-1-(1H-pyrrol-2-yl)propan-1-one has a molecular weight of 203.19 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethoxy)-1-(1H-pyrrol-2-yl)propan-1-one is sourced from PubChem (CID 103206683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).