2-[1-(3,4-dimethoxypyrrolidin-1-yl)ethyl]-5-fluorophenol

C14H20FNO3 — CID 103542218

IUPAC2-[1-(3,4-dimethoxypyrrolidin-1-yl)ethyl]-5-fluorophenol
SMILESCOC1CN(C(C)c2ccc(F)cc2O)CC1OC
InChIInChI=1S/C14H20FNO3/c1-9(11-5-4-10(15)6-12(11)17)16-7-13(18-2)14(8-16)19-3/h4-6,9,13-14,17H,7-8H2,1-3H3
InChIKeyWVHWVWUUDSZKSJ-UHFFFAOYSA-N
MW269.32 g/mol
LogP1.94
Rot. Bonds4

About 2-[1-(3,4-dimethoxypyrrolidin-1-yl)ethyl]-5-fluorophenol

2-[1-(3,4-dimethoxypyrrolidin-1-yl)ethyl]-5-fluorophenol (PubChem CID 103542218) has the molecular formula C14H20FNO3 and a molecular weight of 269.32 g/mol. Its IUPAC name is 2-[1-(3,4-dimethoxypyrrolidin-1-yl)ethyl]-5-fluorophenol.

Molecular Properties

Compound Name2-[1-(3,4-dimethoxypyrrolidin-1-yl)ethyl]-5-fluorophenol
PubChem CID103542218
Molecular FormulaC14H20FNO3
Molecular Weight269.32 g/mol
Exact Mass269.14
IUPAC Name2-[1-(3,4-dimethoxypyrrolidin-1-yl)ethyl]-5-fluorophenol
SMILESCOC1CN(C(C)c2ccc(F)cc2O)CC1OC
InChIInChI=1S/C14H20FNO3/c1-9(11-5-4-10(15)6-12(11)17)16-7-13(18-2)14(8-16)19-3/h4-6,9,13-14,17H,7-8H2,1-3H3
InChIKeyWVHWVWUUDSZKSJ-UHFFFAOYSA-N
XLogP1.94
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-5-fluorophenol
CID 104961921
1-[1-(4-fluoro-2-hydroxyphenyl)ethyl]azetidine-3-carboxylic acid
CID 65072301
5-fluoro-2-(1-pyrrolidin-1-ylethyl)phenol
CID 82974867
2-[1-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5-fluorophenol
CID 82976686
2-[1-(3-methoxy-4-methylpiperidin-1-yl)ethyl]-5-methylphenol
CID 102969229
2-[1-(4-ethyl-3-methylpiperazin-1-yl)ethyl]-5-fluorophenol
CID 82980035
2-(2,4-difluorophenyl)-2-(3,4-dimethoxypyrrolidin-1-yl)ethanamine
CID 103531886
5-fluoro-2-[1-(4-methyl-1,4-diazepan-1-yl)ethyl]phenol
CID 82974158
5-fluoro-2-[1-(2-propan-2-ylpyrrolidin-1-yl)ethyl]phenol
CID 82982794
2-[1-(2,6-dimethylmorpholin-4-yl)ethyl]-4-fluorophenol
CID 82974953
2-[1-(4-ethyl-4-methylpiperidin-1-yl)ethyl]-5-fluorophenol
CID 82979712
5-methoxy-2-[1-(3,4,5-trimethylpiperazin-1-yl)ethyl]phenol
CID 114541116

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dimethoxypyrrolidin-1-yl)ethyl]-5-fluorophenol?
The IUPAC name of 2-[1-(3,4-dimethoxypyrrolidin-1-yl)ethyl]-5-fluorophenol (CID 103542218) is 2-[1-(3,4-dimethoxypyrrolidin-1-yl)ethyl]-5-fluorophenol.
What is the SMILES notation for 2-[1-(3,4-dimethoxypyrrolidin-1-yl)ethyl]-5-fluorophenol?
The canonical SMILES for 2-[1-(3,4-dimethoxypyrrolidin-1-yl)ethyl]-5-fluorophenol is COC1CN(C(C)c2ccc(F)cc2O)CC1OC.
What is the InChIKey of 2-[1-(3,4-dimethoxypyrrolidin-1-yl)ethyl]-5-fluorophenol?
The InChIKey is WVHWVWUUDSZKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO3/c1-9(11-5-4-10(15)6-12(11)17)16-7-13(18-2)14(8-16)19-3/h4-6,9,13-14,17H,7-8H2,1-3H3.
What are the key properties of 2-[1-(3,4-dimethoxypyrrolidin-1-yl)ethyl]-5-fluorophenol?
2-[1-(3,4-dimethoxypyrrolidin-1-yl)ethyl]-5-fluorophenol has a molecular weight of 269.32 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dimethoxypyrrolidin-1-yl)ethyl]-5-fluorophenol is sourced from PubChem (CID 103542218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).