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

C10H17F2NO3 — CID 103209027

IUPAC3-(2,2-difluoroethoxy)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCOCC(F)F)N1CCCC1CO
InChIInChI=1S/C10H17F2NO3/c11-9(12)7-16-5-3-10(15)13-4-1-2-8(13)6-14/h8-9,14H,1-7H2
InChIKeyKSYXEDLURUJVPF-UHFFFAOYSA-N
MW237.25 g/mol
LogP0.64
Rot. Bonds6

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

3-(2,2-difluoroethoxy)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 103209027) has the molecular formula C10H17F2NO3 and a molecular weight of 237.25 g/mol. Its IUPAC name is 3-(2,2-difluoroethoxy)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2,2-difluoroethoxy)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
PubChem CID103209027
Molecular FormulaC10H17F2NO3
Molecular Weight237.25 g/mol
Exact Mass237.12
IUPAC Name3-(2,2-difluoroethoxy)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCOCC(F)F)N1CCCC1CO
InChIInChI=1S/C10H17F2NO3/c11-9(12)7-16-5-3-10(15)13-4-1-2-8(13)6-14/h8-9,14H,1-7H2
InChIKeyKSYXEDLURUJVPF-UHFFFAOYSA-N
XLogP0.64
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 50.64
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

(S)-2,2,2-Trifluoro-1-(2-(hydroxymethyl)pyrrolidin-1-yl)ethanone
CID 18660144
2,2,2-Trifluoro-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethan-1-one
CID 21964114
1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 58790290
1-[4,4-Difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 58790405
2,2,2-trifluoro-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 79030354
1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 89305998
2,2-Difluoro-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 103513895
2,2-difluoro-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 121602101
1-(4,4-Difluoro-2-(hydroxymethyl)pyrrolidin-1-yl)ethan-1-one
CID 131155937
N-cyclopentyl-N-(2-hydroxyethyl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 54993977
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

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethoxy)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(2,2-difluoroethoxy)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one (CID 103209027) is 3-(2,2-difluoroethoxy)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2,2-difluoroethoxy)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(2,2-difluoroethoxy)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one is O=C(CCOCC(F)F)N1CCCC1CO.
What is the InChIKey of 3-(2,2-difluoroethoxy)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is KSYXEDLURUJVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F2NO3/c11-9(12)7-16-5-3-10(15)13-4-1-2-8(13)6-14/h8-9,14H,1-7H2.
What are the key properties of 3-(2,2-difluoroethoxy)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?
3-(2,2-difluoroethoxy)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 237.25 g/mol, XLogP of 0.64, 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-[2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 103209027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).