1-[4-(2,2-difluoroethoxy)-3-methoxyphenyl]pyrrolidine

C13H17F2NO2 — CID 168514547

IUPAC1-[4-(2,2-difluoroethoxy)-3-methoxyphenyl]pyrrolidine
SMILESCOc1cc(N2CCCC2)ccc1OCC(F)F
InChIInChI=1S/C13H17F2NO2/c1-17-12-8-10(16-6-2-3-7-16)4-5-11(12)18-9-13(14)15/h4-5,8,13H,2-3,6-7,9H2,1H3
InChIKeyNCRPPWRBERXAIR-UHFFFAOYSA-N
MW257.28 g/mol
LogP2.94
Rot. Bonds5

About 1-[4-(2,2-difluoroethoxy)-3-methoxyphenyl]pyrrolidine

1-[4-(2,2-difluoroethoxy)-3-methoxyphenyl]pyrrolidine (PubChem CID 168514547) has the molecular formula C13H17F2NO2 and a molecular weight of 257.28 g/mol. Its IUPAC name is 1-[4-(2,2-difluoroethoxy)-3-methoxyphenyl]pyrrolidine.

Molecular Properties

Compound Name1-[4-(2,2-difluoroethoxy)-3-methoxyphenyl]pyrrolidine
PubChem CID168514547
Molecular FormulaC13H17F2NO2
Molecular Weight257.28 g/mol
Exact Mass257.12
IUPAC Name1-[4-(2,2-difluoroethoxy)-3-methoxyphenyl]pyrrolidine
SMILESCOc1cc(N2CCCC2)ccc1OCC(F)F
InChIInChI=1S/C13H17F2NO2/c1-17-12-8-10(16-6-2-3-7-16)4-5-11(12)18-9-13(14)15/h4-5,8,13H,2-3,6-7,9H2,1H3
InChIKeyNCRPPWRBERXAIR-UHFFFAOYSA-N
XLogP2.94
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-[4-methoxy-3-(trifluoromethyl)phenyl]pyrrolidine
CID 168512080
1-(4-ethoxy-3-methoxyphenyl)piperazine
CID 70276444
(1S)-1-[4-(2,2-difluoroethoxy)-3-methoxyphenyl]ethanamine
CID 78932669
(2-methoxy-5-piperidin-1-ylphenyl)methanol
CID 70229498
1-(3,4-dimethoxyphenyl)-4-methylpiperazine
CID 21363782
1-(3,4-dimethoxyphenyl)-4-(4-ethylphenyl)piperazine
CID 59545760
1-(3,4-dimethoxyphenyl)piperazine;dihydrochloride
CID 22625407
2-methoxy-4-piperidin-1-ylbenzaldehyde
CID 3156699
1-[3-(3-fluoro-4-methoxyphenyl)phenyl]pyrrolidine
CID 168514944
(NZ)-N-[[4-(2,2-difluoroethoxy)-3-methoxyphenyl]methylidene]hydroxylamine
CID 95732521
1-[3-fluoro-4-(3-methoxypropoxy)phenyl]pyrrolidine
CID 168514292
cyclohexyl-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]methanone
CID 110363777

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,2-difluoroethoxy)-3-methoxyphenyl]pyrrolidine?
The IUPAC name of 1-[4-(2,2-difluoroethoxy)-3-methoxyphenyl]pyrrolidine (CID 168514547) is 1-[4-(2,2-difluoroethoxy)-3-methoxyphenyl]pyrrolidine.
What is the SMILES notation for 1-[4-(2,2-difluoroethoxy)-3-methoxyphenyl]pyrrolidine?
The canonical SMILES for 1-[4-(2,2-difluoroethoxy)-3-methoxyphenyl]pyrrolidine is COc1cc(N2CCCC2)ccc1OCC(F)F.
What is the InChIKey of 1-[4-(2,2-difluoroethoxy)-3-methoxyphenyl]pyrrolidine?
The InChIKey is NCRPPWRBERXAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO2/c1-17-12-8-10(16-6-2-3-7-16)4-5-11(12)18-9-13(14)15/h4-5,8,13H,2-3,6-7,9H2,1H3.
What are the key properties of 1-[4-(2,2-difluoroethoxy)-3-methoxyphenyl]pyrrolidine?
1-[4-(2,2-difluoroethoxy)-3-methoxyphenyl]pyrrolidine has a molecular weight of 257.28 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,2-difluoroethoxy)-3-methoxyphenyl]pyrrolidine is sourced from PubChem (CID 168514547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).