1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone

C16H19F4NO3 — CID 91762555

IUPAC1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone
SMILESCOc1cccc(C2CCCN2C(=O)COCC(F)(F)C(F)F)c1
InChIInChI=1S/C16H19F4NO3/c1-23-12-5-2-4-11(8-12)13-6-3-7-21(13)14(22)9-24-10-16(19,20)15(17)18/h2,4-5,8,13,15H,3,6-7,9-10H2,1H3
InChIKeyJASSONXFRMPTLD-UHFFFAOYSA-N
MW349.32 g/mol
LogP3.28
Rot. Bonds7

About 1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone

1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone (PubChem CID 91762555) has the molecular formula C16H19F4NO3 and a molecular weight of 349.32 g/mol. Its IUPAC name is 1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone.

Molecular Properties

Compound Name1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone
PubChem CID91762555
Molecular FormulaC16H19F4NO3
Molecular Weight349.32 g/mol
Exact Mass349.13
IUPAC Name1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone
SMILESCOc1cccc(C2CCCN2C(=O)COCC(F)(F)C(F)F)c1
InChIInChI=1S/C16H19F4NO3/c1-23-12-5-2-4-11(8-12)13-6-3-7-21(13)14(22)9-24-10-16(19,20)15(17)18/h2,4-5,8,13,15H,3,6-7,9-10H2,1H3
InChIKeyJASSONXFRMPTLD-UHFFFAOYSA-N
XLogP3.28
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.32
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2-chloro-1-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 51889844
2-(2,6-dimethylheptan-4-yloxy)-1-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 176965602
bis[2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 174863821
2-(azetidin-3-yl)-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 64610151
4-[2-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzoic acid
CID 125120944
2-(2-chlorophenoxy)-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 51325114
2-(2-methoxyphenoxy)-1-[(2R)-2-(3-methoxyphenyl)piperidin-1-yl]ethanone
CID 124843390
5-amino-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-4-methylpentan-1-one
CID 82013930
tert-butyl 2-(3-methoxyphenyl)pyrrolidine-1-carboxylate
CID 15189984
2-amino-3-methoxy-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 120984555
1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-pyrrolidin-2-ylethanone;hydrochloride
CID 119700018
N-[2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]butanamide
CID 136577876

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone?
The IUPAC name of 1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone (CID 91762555) is 1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone.
What is the SMILES notation for 1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone?
The canonical SMILES for 1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone is COc1cccc(C2CCCN2C(=O)COCC(F)(F)C(F)F)c1.
What is the InChIKey of 1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone?
The InChIKey is JASSONXFRMPTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F4NO3/c1-23-12-5-2-4-11(8-12)13-6-3-7-21(13)14(22)9-24-10-16(19,20)15(17)18/h2,4-5,8,13,15H,3,6-7,9-10H2,1H3.
What are the key properties of 1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone?
1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone has a molecular weight of 349.32 g/mol, XLogP of 3.28, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone is sourced from PubChem (CID 91762555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).