2-(3,3-difluorocyclohexyl)-1-(2-ethylpyrrolidin-2-yl)ethanone

C14H23F2NO — CID 114225604

IUPAC2-(3,3-difluorocyclohexyl)-1-(2-ethylpyrrolidin-2-yl)ethanone
SMILESCCC1(C(=O)CC2CCCC(F)(F)C2)CCCN1
InChIInChI=1S/C14H23F2NO/c1-2-13(6-4-8-17-13)12(18)9-11-5-3-7-14(15,16)10-11/h11,17H,2-10H2,1H3
InChIKeyYJWWKMWVOOOSOC-UHFFFAOYSA-N
MW259.34 g/mol
LogP3.30
Rot. Bonds4

About 2-(3,3-difluorocyclohexyl)-1-(2-ethylpyrrolidin-2-yl)ethanone

2-(3,3-difluorocyclohexyl)-1-(2-ethylpyrrolidin-2-yl)ethanone (PubChem CID 114225604) has the molecular formula C14H23F2NO and a molecular weight of 259.34 g/mol. Its IUPAC name is 2-(3,3-difluorocyclohexyl)-1-(2-ethylpyrrolidin-2-yl)ethanone.

Molecular Properties

Compound Name2-(3,3-difluorocyclohexyl)-1-(2-ethylpyrrolidin-2-yl)ethanone
PubChem CID114225604
Molecular FormulaC14H23F2NO
Molecular Weight259.34 g/mol
Exact Mass259.17
IUPAC Name2-(3,3-difluorocyclohexyl)-1-(2-ethylpyrrolidin-2-yl)ethanone
SMILESCCC1(C(=O)CC2CCCC(F)(F)C2)CCCN1
InChIInChI=1S/C14H23F2NO/c1-2-13(6-4-8-17-13)12(18)9-11-5-3-7-14(15,16)10-11/h11,17H,2-10H2,1H3
InChIKeyYJWWKMWVOOOSOC-UHFFFAOYSA-N
XLogP3.30
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.34
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluorocyclohexyl)-1-(2-ethylpyrrolidin-2-yl)ethanone?
The IUPAC name of 2-(3,3-difluorocyclohexyl)-1-(2-ethylpyrrolidin-2-yl)ethanone (CID 114225604) is 2-(3,3-difluorocyclohexyl)-1-(2-ethylpyrrolidin-2-yl)ethanone.
What is the SMILES notation for 2-(3,3-difluorocyclohexyl)-1-(2-ethylpyrrolidin-2-yl)ethanone?
The canonical SMILES for 2-(3,3-difluorocyclohexyl)-1-(2-ethylpyrrolidin-2-yl)ethanone is CCC1(C(=O)CC2CCCC(F)(F)C2)CCCN1.
What is the InChIKey of 2-(3,3-difluorocyclohexyl)-1-(2-ethylpyrrolidin-2-yl)ethanone?
The InChIKey is YJWWKMWVOOOSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F2NO/c1-2-13(6-4-8-17-13)12(18)9-11-5-3-7-14(15,16)10-11/h11,17H,2-10H2,1H3.
What are the key properties of 2-(3,3-difluorocyclohexyl)-1-(2-ethylpyrrolidin-2-yl)ethanone?
2-(3,3-difluorocyclohexyl)-1-(2-ethylpyrrolidin-2-yl)ethanone has a molecular weight of 259.34 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluorocyclohexyl)-1-(2-ethylpyrrolidin-2-yl)ethanone is sourced from PubChem (CID 114225604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).