2-fluoro-3,4-dimethoxy-6-pyrrolidin-2-ylphenol

C12H16FNO3 — CID 117354943

IUPAC2-fluoro-3,4-dimethoxy-6-pyrrolidin-2-ylphenol
SMILESCOc1cc(C2CCCN2)c(O)c(F)c1OC
InChIInChI=1S/C12H16FNO3/c1-16-9-6-7(8-4-3-5-14-8)11(15)10(13)12(9)17-2/h6,8,14-15H,3-5H2,1-2H3
InChIKeyMTRSHDZEZQWCKB-UHFFFAOYSA-N
MW241.26 g/mol
LogP1.97
Rot. Bonds3

About 2-fluoro-3,4-dimethoxy-6-pyrrolidin-2-ylphenol

2-fluoro-3,4-dimethoxy-6-pyrrolidin-2-ylphenol (PubChem CID 117354943) has the molecular formula C12H16FNO3 and a molecular weight of 241.26 g/mol. Its IUPAC name is 2-fluoro-3,4-dimethoxy-6-pyrrolidin-2-ylphenol.

Molecular Properties

Compound Name2-fluoro-3,4-dimethoxy-6-pyrrolidin-2-ylphenol
PubChem CID117354943
Molecular FormulaC12H16FNO3
Molecular Weight241.26 g/mol
Exact Mass241.11
IUPAC Name2-fluoro-3,4-dimethoxy-6-pyrrolidin-2-ylphenol
SMILESCOc1cc(C2CCCN2)c(O)c(F)c1OC
InChIInChI=1S/C12H16FNO3/c1-16-9-6-7(8-4-3-5-14-8)11(15)10(13)12(9)17-2/h6,8,14-15H,3-5H2,1-2H3
InChIKeyMTRSHDZEZQWCKB-UHFFFAOYSA-N
XLogP1.97
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-bromo-3,4-dimethoxy-6-pyrrolidin-2-ylphenol
CID 117486235
2-(3-chloro-2-fluoro-4,5-dimethoxyphenyl)pyrrolidine
CID 117403491
2,3-dimethoxy-6-pyrrolidin-2-ylphenol
CID 77131807
2-fluoro-6-methoxy-4-pyrrolidin-2-ylphenol
CID 77131485
4-tert-butyl-2-methoxy-6-pyrrolidin-2-ylphenol
CID 117377260
2-(5-bromo-4-fluoro-2,3-dimethoxyphenyl)pyrrolidine
CID 117489210
5-bromo-2,3-dimethoxy-6-pyrrolidin-2-ylphenol
CID 117486236
4-methoxy-3-pyrrolidin-2-ylphenol
CID 55297215
(2S)-2-(3,5-difluoro-2-methoxyphenyl)pyrrolidine
CID 66518820
(2S)-2-(5-fluoro-2-methoxyphenyl)pyrrolidine
CID 55277653
2-(4-chloro-3,5-difluoro-2-methoxyphenyl)pyrrolidine
CID 84706284
2,6-dimethoxy-4-[(2S)-pyrrolidin-2-yl]phenol;hydrochloride
CID 171196234

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3,4-dimethoxy-6-pyrrolidin-2-ylphenol?
The IUPAC name of 2-fluoro-3,4-dimethoxy-6-pyrrolidin-2-ylphenol (CID 117354943) is 2-fluoro-3,4-dimethoxy-6-pyrrolidin-2-ylphenol.
What is the SMILES notation for 2-fluoro-3,4-dimethoxy-6-pyrrolidin-2-ylphenol?
The canonical SMILES for 2-fluoro-3,4-dimethoxy-6-pyrrolidin-2-ylphenol is COc1cc(C2CCCN2)c(O)c(F)c1OC.
What is the InChIKey of 2-fluoro-3,4-dimethoxy-6-pyrrolidin-2-ylphenol?
The InChIKey is MTRSHDZEZQWCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO3/c1-16-9-6-7(8-4-3-5-14-8)11(15)10(13)12(9)17-2/h6,8,14-15H,3-5H2,1-2H3.
What are the key properties of 2-fluoro-3,4-dimethoxy-6-pyrrolidin-2-ylphenol?
2-fluoro-3,4-dimethoxy-6-pyrrolidin-2-ylphenol has a molecular weight of 241.26 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3,4-dimethoxy-6-pyrrolidin-2-ylphenol is sourced from PubChem (CID 117354943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).