2,2-difluoro-1-[2-(2-hydroxypropyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone

C16H21F2NO3 — CID 109481274

IUPAC2,2-difluoro-1-[2-(2-hydroxypropyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(F)(F)C(=O)N2CCCC2CC(C)O)cc1
InChIInChI=1S/C16H21F2NO3/c1-11(20)10-13-4-3-9-19(13)15(21)16(17,18)12-5-7-14(22-2)8-6-12/h5-8,11,13,20H,3-4,9-10H2,1-2H3
InChIKeyOEPBNELSWYXSRI-UHFFFAOYSA-N
MW313.34 g/mol
LogP2.55
Rot. Bonds5

About 2,2-difluoro-1-[2-(2-hydroxypropyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone

2,2-difluoro-1-[2-(2-hydroxypropyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone (PubChem CID 109481274) has the molecular formula C16H21F2NO3 and a molecular weight of 313.34 g/mol. Its IUPAC name is 2,2-difluoro-1-[2-(2-hydroxypropyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2,2-difluoro-1-[2-(2-hydroxypropyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
PubChem CID109481274
Molecular FormulaC16H21F2NO3
Molecular Weight313.34 g/mol
Exact Mass313.15
IUPAC Name2,2-difluoro-1-[2-(2-hydroxypropyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(F)(F)C(=O)N2CCCC2CC(C)O)cc1
InChIInChI=1S/C16H21F2NO3/c1-11(20)10-13-4-3-9-19(13)15(21)16(17,18)12-5-7-14(22-2)8-6-12/h5-8,11,13,20H,3-4,9-10H2,1-2H3
InChIKeyOEPBNELSWYXSRI-UHFFFAOYSA-N
XLogP2.55
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2,2-difluoro-1-[2-(2-hydroxypropyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

phenyl 2-(2-hydroxypropyl)pyrrolidine-1-carboxylate
CID 79546809
[4-(difluoromethoxy)phenyl]-[2-(2-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 79538817
tert-butyl (2R)-2-[(2S)-2-hydroxypropyl]pyrrolidine-1-carboxylate
CID 72724635
[2-(2-hydroxypropyl)piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 79548686
ethyl (2S)-2-[(2R)-2-hydroxypropyl]pyrrolidine-1-carboxylate
CID 56933985
benzyl (2R)-2-[(2R)-2-hydroxypropyl]pyrrolidine-1-carboxylate
CID 101038867
(3-fluoro-4-methoxyphenyl)-[2-(2-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 79546369
3-hydroxy-1-[2-(2-hydroxypropyl)pyrrolidin-1-yl]-3-phenylbutan-1-one
CID 110026114
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 28706941
1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-2-yl]propan-2-ol
CID 114337924
1-[1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-2-yl]propan-2-ol
CID 102880149
tert-butyl (2S)-2-[[(E)-4-(4-methoxyphenyl)but-3-en-2-yl]oxymethyl]pyrrolidine-1-carboxylate
CID 135027771

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-1-[2-(2-hydroxypropyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone?
The IUPAC name of 2,2-difluoro-1-[2-(2-hydroxypropyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone (CID 109481274) is 2,2-difluoro-1-[2-(2-hydroxypropyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 2,2-difluoro-1-[2-(2-hydroxypropyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone?
The canonical SMILES for 2,2-difluoro-1-[2-(2-hydroxypropyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone is COc1ccc(C(F)(F)C(=O)N2CCCC2CC(C)O)cc1.
What is the InChIKey of 2,2-difluoro-1-[2-(2-hydroxypropyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone?
The InChIKey is OEPBNELSWYXSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO3/c1-11(20)10-13-4-3-9-19(13)15(21)16(17,18)12-5-7-14(22-2)8-6-12/h5-8,11,13,20H,3-4,9-10H2,1-2H3.
What are the key properties of 2,2-difluoro-1-[2-(2-hydroxypropyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone?
2,2-difluoro-1-[2-(2-hydroxypropyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone has a molecular weight of 313.34 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-1-[2-(2-hydroxypropyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 109481274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).