2-[1-(3-ethylpyrrolidin-1-yl)ethyl]-4-fluorophenol

C14H20FNO — CID 113419566

IUPAC2-[1-(3-ethylpyrrolidin-1-yl)ethyl]-4-fluorophenol
SMILESCCC1CCN(C(C)c2cc(F)ccc2O)C1
InChIInChI=1S/C14H20FNO/c1-3-11-6-7-16(9-11)10(2)13-8-12(15)4-5-14(13)17/h4-5,8,10-11,17H,3,6-7,9H2,1-2H3
InChIKeyPKLMFYIDDQUVQK-UHFFFAOYSA-N
MW237.32 g/mol
LogP3.32
Rot. Bonds3

About 2-[1-(3-ethylpyrrolidin-1-yl)ethyl]-4-fluorophenol

2-[1-(3-ethylpyrrolidin-1-yl)ethyl]-4-fluorophenol (PubChem CID 113419566) has the molecular formula C14H20FNO and a molecular weight of 237.32 g/mol. Its IUPAC name is 2-[1-(3-ethylpyrrolidin-1-yl)ethyl]-4-fluorophenol.

Molecular Properties

Compound Name2-[1-(3-ethylpyrrolidin-1-yl)ethyl]-4-fluorophenol
PubChem CID113419566
Molecular FormulaC14H20FNO
Molecular Weight237.32 g/mol
Exact Mass237.15
IUPAC Name2-[1-(3-ethylpyrrolidin-1-yl)ethyl]-4-fluorophenol
SMILESCCC1CCN(C(C)c2cc(F)ccc2O)C1
InChIInChI=1S/C14H20FNO/c1-3-11-6-7-16(9-11)10(2)13-8-12(15)4-5-14(13)17/h4-5,8,10-11,17H,3,6-7,9H2,1-2H3
InChIKeyPKLMFYIDDQUVQK-UHFFFAOYSA-N
XLogP3.32
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-2-[1-(3-methylpyrrolidin-1-yl)ethyl]phenol
CID 82982569
2-[1-[3-(diethylamino)pyrrolidin-1-yl]ethyl]-4-fluorophenol
CID 82979937
2-[1-[3-(dimethylamino)pyrrolidin-1-yl]ethyl]-4-fluorophenol
CID 82980165
4-fluoro-2-[1-(2-methylmorpholin-4-yl)ethyl]phenol
CID 82977201
5-[1-(3-ethylpyrrolidin-1-yl)ethyl]benzene-1,3-diol
CID 107708196
2-[1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethyl]benzene-1,4-diol
CID 63263654
2-[1-(2,6-dimethylmorpholin-4-yl)ethyl]-4-fluorophenol
CID 82974953
4-bromo-2-[1-(4-ethylazepan-1-yl)ethyl]phenol
CID 82981102
2-[1-(4-tert-butylazepan-1-yl)ethyl]-4-fluorophenol
CID 82965409
1-[1-(2,5-difluorophenyl)ethyl]pyrrolidin-3-amine;hydrochloride
CID 119917481
2-[1-[(4-ethylcyclohexyl)-methylamino]ethyl]-4-fluorophenol
CID 82986196
4-fluoro-2-[1-[2-(1-methylpiperidin-4-yl)ethylamino]ethyl]phenol
CID 104582302

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-ethylpyrrolidin-1-yl)ethyl]-4-fluorophenol?
The IUPAC name of 2-[1-(3-ethylpyrrolidin-1-yl)ethyl]-4-fluorophenol (CID 113419566) is 2-[1-(3-ethylpyrrolidin-1-yl)ethyl]-4-fluorophenol.
What is the SMILES notation for 2-[1-(3-ethylpyrrolidin-1-yl)ethyl]-4-fluorophenol?
The canonical SMILES for 2-[1-(3-ethylpyrrolidin-1-yl)ethyl]-4-fluorophenol is CCC1CCN(C(C)c2cc(F)ccc2O)C1.
What is the InChIKey of 2-[1-(3-ethylpyrrolidin-1-yl)ethyl]-4-fluorophenol?
The InChIKey is PKLMFYIDDQUVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO/c1-3-11-6-7-16(9-11)10(2)13-8-12(15)4-5-14(13)17/h4-5,8,10-11,17H,3,6-7,9H2,1-2H3.
What are the key properties of 2-[1-(3-ethylpyrrolidin-1-yl)ethyl]-4-fluorophenol?
2-[1-(3-ethylpyrrolidin-1-yl)ethyl]-4-fluorophenol has a molecular weight of 237.32 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-ethylpyrrolidin-1-yl)ethyl]-4-fluorophenol is sourced from PubChem (CID 113419566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).