2-(2,6-difluorophenyl)-1-(3-phenylpyrrolidin-1-yl)ethanone

C18H17F2NO — CID 119099081

IUPAC2-(2,6-difluorophenyl)-1-(3-phenylpyrrolidin-1-yl)ethanone
SMILESO=C(Cc1c(F)cccc1F)N1CCC(c2ccccc2)C1
InChIInChI=1S/C18H17F2NO/c19-16-7-4-8-17(20)15(16)11-18(22)21-10-9-14(12-21)13-5-2-1-3-6-13/h1-8,14H,9-12H2
InChIKeyKRVZKTUHBRUFMA-UHFFFAOYSA-N
MW301.34 g/mol
LogP3.52
Rot. Bonds3

About 2-(2,6-difluorophenyl)-1-(3-phenylpyrrolidin-1-yl)ethanone

2-(2,6-difluorophenyl)-1-(3-phenylpyrrolidin-1-yl)ethanone (PubChem CID 119099081) has the molecular formula C18H17F2NO and a molecular weight of 301.34 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-1-(3-phenylpyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-1-(3-phenylpyrrolidin-1-yl)ethanone
PubChem CID119099081
Molecular FormulaC18H17F2NO
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name2-(2,6-difluorophenyl)-1-(3-phenylpyrrolidin-1-yl)ethanone
SMILESO=C(Cc1c(F)cccc1F)N1CCC(c2ccccc2)C1
InChIInChI=1S/C18H17F2NO/c19-16-7-4-8-17(20)15(16)11-18(22)21-10-9-14(12-21)13-5-2-1-3-6-13/h1-8,14H,9-12H2
InChIKeyKRVZKTUHBRUFMA-UHFFFAOYSA-N
XLogP3.52
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-1-(3-phenylpyrrolidin-1-yl)ethanone?
The IUPAC name of 2-(2,6-difluorophenyl)-1-(3-phenylpyrrolidin-1-yl)ethanone (CID 119099081) is 2-(2,6-difluorophenyl)-1-(3-phenylpyrrolidin-1-yl)ethanone.
What is the SMILES notation for 2-(2,6-difluorophenyl)-1-(3-phenylpyrrolidin-1-yl)ethanone?
The canonical SMILES for 2-(2,6-difluorophenyl)-1-(3-phenylpyrrolidin-1-yl)ethanone is O=C(Cc1c(F)cccc1F)N1CCC(c2ccccc2)C1.
What is the InChIKey of 2-(2,6-difluorophenyl)-1-(3-phenylpyrrolidin-1-yl)ethanone?
The InChIKey is KRVZKTUHBRUFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2NO/c19-16-7-4-8-17(20)15(16)11-18(22)21-10-9-14(12-21)13-5-2-1-3-6-13/h1-8,14H,9-12H2.
What are the key properties of 2-(2,6-difluorophenyl)-1-(3-phenylpyrrolidin-1-yl)ethanone?
2-(2,6-difluorophenyl)-1-(3-phenylpyrrolidin-1-yl)ethanone has a molecular weight of 301.34 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-1-(3-phenylpyrrolidin-1-yl)ethanone is sourced from PubChem (CID 119099081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).