2-(3,3-difluorocyclohexyl)-1-(4-methoxypyrrolidin-2-yl)ethanone

C13H21F2NO2 — CID 114225546

IUPAC2-(3,3-difluorocyclohexyl)-1-(4-methoxypyrrolidin-2-yl)ethanone
SMILESCOC1CNC(C(=O)CC2CCCC(F)(F)C2)C1
InChIInChI=1S/C13H21F2NO2/c1-18-10-6-11(16-8-10)12(17)5-9-3-2-4-13(14,15)7-9/h9-11,16H,2-8H2,1H3
InChIKeyYUFJQBUNZFLDAQ-UHFFFAOYSA-N
MW261.31 g/mol
LogP2.15
Rot. Bonds4

About 2-(3,3-difluorocyclohexyl)-1-(4-methoxypyrrolidin-2-yl)ethanone

2-(3,3-difluorocyclohexyl)-1-(4-methoxypyrrolidin-2-yl)ethanone (PubChem CID 114225546) has the molecular formula C13H21F2NO2 and a molecular weight of 261.31 g/mol. Its IUPAC name is 2-(3,3-difluorocyclohexyl)-1-(4-methoxypyrrolidin-2-yl)ethanone.

Molecular Properties

Compound Name2-(3,3-difluorocyclohexyl)-1-(4-methoxypyrrolidin-2-yl)ethanone
PubChem CID114225546
Molecular FormulaC13H21F2NO2
Molecular Weight261.31 g/mol
Exact Mass261.15
IUPAC Name2-(3,3-difluorocyclohexyl)-1-(4-methoxypyrrolidin-2-yl)ethanone
SMILESCOC1CNC(C(=O)CC2CCCC(F)(F)C2)C1
InChIInChI=1S/C13H21F2NO2/c1-18-10-6-11(16-8-10)12(17)5-9-3-2-4-13(14,15)7-9/h9-11,16H,2-8H2,1H3
InChIKeyYUFJQBUNZFLDAQ-UHFFFAOYSA-N
XLogP2.15
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluorocyclohexyl)-1-(4-methoxypyrrolidin-2-yl)ethanone?
The IUPAC name of 2-(3,3-difluorocyclohexyl)-1-(4-methoxypyrrolidin-2-yl)ethanone (CID 114225546) is 2-(3,3-difluorocyclohexyl)-1-(4-methoxypyrrolidin-2-yl)ethanone.
What is the SMILES notation for 2-(3,3-difluorocyclohexyl)-1-(4-methoxypyrrolidin-2-yl)ethanone?
The canonical SMILES for 2-(3,3-difluorocyclohexyl)-1-(4-methoxypyrrolidin-2-yl)ethanone is COC1CNC(C(=O)CC2CCCC(F)(F)C2)C1.
What is the InChIKey of 2-(3,3-difluorocyclohexyl)-1-(4-methoxypyrrolidin-2-yl)ethanone?
The InChIKey is YUFJQBUNZFLDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2NO2/c1-18-10-6-11(16-8-10)12(17)5-9-3-2-4-13(14,15)7-9/h9-11,16H,2-8H2,1H3.
What are the key properties of 2-(3,3-difluorocyclohexyl)-1-(4-methoxypyrrolidin-2-yl)ethanone?
2-(3,3-difluorocyclohexyl)-1-(4-methoxypyrrolidin-2-yl)ethanone has a molecular weight of 261.31 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluorocyclohexyl)-1-(4-methoxypyrrolidin-2-yl)ethanone is sourced from PubChem (CID 114225546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).