3-[3-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]pyrrolidine

C14H19F2NO2 — CID 117430881

IUPAC3-[3-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]pyrrolidine
SMILESCOc1cc(C2CCNC2)cc(C(C)(F)F)c1OC
InChIInChI=1S/C14H19F2NO2/c1-14(15,16)11-6-10(9-4-5-17-8-9)7-12(18-2)13(11)19-3/h6-7,9,17H,4-5,8H2,1-3H3
InChIKeyRMMBGIFUNKMEHJ-UHFFFAOYSA-N
MW271.31 g/mol
LogP2.89
Rot. Bonds4

About 3-[3-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]pyrrolidine

3-[3-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]pyrrolidine (PubChem CID 117430881) has the molecular formula C14H19F2NO2 and a molecular weight of 271.31 g/mol. Its IUPAC name is 3-[3-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]pyrrolidine.

Molecular Properties

Compound Name3-[3-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]pyrrolidine
PubChem CID117430881
Molecular FormulaC14H19F2NO2
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Name3-[3-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]pyrrolidine
SMILESCOc1cc(C2CCNC2)cc(C(C)(F)F)c1OC
InChIInChI=1S/C14H19F2NO2/c1-14(15,16)11-6-10(9-4-5-17-8-9)7-12(18-2)13(11)19-3/h6-7,9,17H,4-5,8H2,1-3H3
InChIKeyRMMBGIFUNKMEHJ-UHFFFAOYSA-N
XLogP2.89
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-methoxy-3-(trifluoromethyl)phenyl]pyrrolidine
CID 84705043
3-[5-(2-fluoropropan-2-yl)-2,4-dimethoxyphenyl]pyrrolidine
CID 117421917
3-(4-methoxy-3,5-dimethylphenyl)pyrrolidine;hydrochloride
CID 169498562
3-(3-chloro-4-cyclopentyloxy-5-methoxyphenyl)pyrrolidine
CID 117476790
3-(4-fluoro-3,5-dimethoxyphenyl)piperidine
CID 84799696
3-(4-bromo-3-methoxy-5-methylphenyl)pyrrolidine
CID 84808965
3-[4,5-dimethoxy-2-(trifluoromethyl)phenyl]pyrrolidine
CID 117439944
3-(3-chloro-4-cyclopropyl-5-methoxyphenyl)pyrrolidine
CID 117382800
3-(2,3-difluoro-5,6-dimethoxyphenyl)pyrrolidine
CID 117359549
(3R)-3-(4-iodo-3-methoxyphenyl)pyrrolidine
CID 130969820
4-[3-(1-fluoroethyl)-4,5-dimethoxyphenyl]piperidine
CID 117421921
3-(3-chloro-5-methoxy-4-propan-2-ylphenyl)pyrrolidine
CID 117387946

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]pyrrolidine?
The IUPAC name of 3-[3-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]pyrrolidine (CID 117430881) is 3-[3-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]pyrrolidine.
What is the SMILES notation for 3-[3-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]pyrrolidine?
The canonical SMILES for 3-[3-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]pyrrolidine is COc1cc(C2CCNC2)cc(C(C)(F)F)c1OC.
What is the InChIKey of 3-[3-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]pyrrolidine?
The InChIKey is RMMBGIFUNKMEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NO2/c1-14(15,16)11-6-10(9-4-5-17-8-9)7-12(18-2)13(11)19-3/h6-7,9,17H,4-5,8H2,1-3H3.
What are the key properties of 3-[3-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]pyrrolidine?
3-[3-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]pyrrolidine has a molecular weight of 271.31 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]pyrrolidine is sourced from PubChem (CID 117430881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).