3-(2,2-difluoroethoxy)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]propan-1-one

C12H21F2NO3 — CID 103209046

IUPAC3-(2,2-difluoroethoxy)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCOCC(F)F)N1CCCC1CCCO
InChIInChI=1S/C12H21F2NO3/c13-11(14)9-18-8-5-12(17)15-6-1-3-10(15)4-2-7-16/h10-11,16H,1-9H2
InChIKeyPXRSVRSAHQZJNF-UHFFFAOYSA-N
MW265.30 g/mol
LogP1.42
Rot. Bonds8

About 3-(2,2-difluoroethoxy)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]propan-1-one

3-(2,2-difluoroethoxy)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 103209046) has the molecular formula C12H21F2NO3 and a molecular weight of 265.30 g/mol. Its IUPAC name is 3-(2,2-difluoroethoxy)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2,2-difluoroethoxy)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]propan-1-one
PubChem CID103209046
Molecular FormulaC12H21F2NO3
Molecular Weight265.30 g/mol
Exact Mass265.15
IUPAC Name3-(2,2-difluoroethoxy)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCOCC(F)F)N1CCCC1CCCO
InChIInChI=1S/C12H21F2NO3/c13-11(14)9-18-8-5-12(17)15-6-1-3-10(15)4-2-7-16/h10-11,16H,1-9H2
InChIKeyPXRSVRSAHQZJNF-UHFFFAOYSA-N
XLogP1.42
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.30
LogP ≤ 51.42
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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Related Compounds

1-[2-(3-Hydroxypropyl)pyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 55076358
1-[2-(Hydroxymethyl)pyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 61409036
2,2,2-Trifluoro-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]ethanone
CID 62466861
3,3,3-Trifluoro-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]propan-1-one
CID 62468242
3-[1-[3-(2,2,2-Trifluoroethoxy)propyl]pyrrolidin-2-yl]propan-1-ol
CID 62468339
1-(3-Hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 63763595
4,4,4-Trifluoro-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]butan-1-one
CID 65711174
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 66260925
1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 79029104
3,3,3-Trifluoro-1-[2-(2-hydroxypropyl)pyrrolidin-1-yl]propan-1-one
CID 79545873
3-(2,2-Difluoroethoxy)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 103209027
3-(2,2-Difluoroethoxy)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one
CID 103209067

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethoxy)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(2,2-difluoroethoxy)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]propan-1-one (CID 103209046) is 3-(2,2-difluoroethoxy)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2,2-difluoroethoxy)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(2,2-difluoroethoxy)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]propan-1-one is O=C(CCOCC(F)F)N1CCCC1CCCO.
What is the InChIKey of 3-(2,2-difluoroethoxy)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is PXRSVRSAHQZJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2NO3/c13-11(14)9-18-8-5-12(17)15-6-1-3-10(15)4-2-7-16/h10-11,16H,1-9H2.
What are the key properties of 3-(2,2-difluoroethoxy)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]propan-1-one?
3-(2,2-difluoroethoxy)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 265.30 g/mol, XLogP of 1.42, 8 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-[2-(3-hydroxypropyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 103209046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).