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

C8H13F2NO3 — CID 131115395

IUPAC2,2-difluoro-1-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
SMILESCC(F)(F)C(=O)N1CCC(O)(CO)C1
InChIInChI=1S/C8H13F2NO3/c1-7(9,10)6(13)11-3-2-8(14,4-11)5-12/h12,14H,2-5H2,1H3
InChIKeyMKVRWNNGQYWNGH-UHFFFAOYSA-N
MW209.19 g/mol
LogP-0.40
Rot. Bonds2

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

2,2-difluoro-1-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 131115395) has the molecular formula C8H13F2NO3 and a molecular weight of 209.19 g/mol. Its IUPAC name is 2,2-difluoro-1-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2,2-difluoro-1-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
PubChem CID131115395
Molecular FormulaC8H13F2NO3
Molecular Weight209.19 g/mol
Exact Mass209.09
IUPAC Name2,2-difluoro-1-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
SMILESCC(F)(F)C(=O)N1CCC(O)(CO)C1
InChIInChI=1S/C8H13F2NO3/c1-7(9,10)6(13)11-3-2-8(14,4-11)5-12/h12,14H,2-5H2,1H3
InChIKeyMKVRWNNGQYWNGH-UHFFFAOYSA-N
XLogP-0.40
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.19
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-1-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 2,2-difluoro-1-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one (CID 131115395) is 2,2-difluoro-1-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 2,2-difluoro-1-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 2,2-difluoro-1-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one is CC(F)(F)C(=O)N1CCC(O)(CO)C1.
What is the InChIKey of 2,2-difluoro-1-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is MKVRWNNGQYWNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2NO3/c1-7(9,10)6(13)11-3-2-8(14,4-11)5-12/h12,14H,2-5H2,1H3.
What are the key properties of 2,2-difluoro-1-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?
2,2-difluoro-1-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 209.19 g/mol, XLogP of -0.40, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-1-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 131115395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).