1-[2-(1-aminoethyl)-4-fluorophenyl]pyrrolidine-3,4-diol

C12H17FN2O2 — CID 106669964

IUPAC1-[2-(1-aminoethyl)-4-fluorophenyl]pyrrolidine-3,4-diol
SMILESCC(N)c1cc(F)ccc1N1CC(O)C(O)C1
InChIInChI=1S/C12H17FN2O2/c1-7(14)9-4-8(13)2-3-10(9)15-5-11(16)12(17)6-15/h2-4,7,11-12,16-17H,5-6,14H2,1H3
InChIKeyXUIPSZVKVLTDKN-UHFFFAOYSA-N
MW240.28 g/mol
LogP0.39
Rot. Bonds2

About 1-[2-(1-aminoethyl)-4-fluorophenyl]pyrrolidine-3,4-diol

1-[2-(1-aminoethyl)-4-fluorophenyl]pyrrolidine-3,4-diol (PubChem CID 106669964) has the molecular formula C12H17FN2O2 and a molecular weight of 240.28 g/mol. Its IUPAC name is 1-[2-(1-aminoethyl)-4-fluorophenyl]pyrrolidine-3,4-diol.

Molecular Properties

Compound Name1-[2-(1-aminoethyl)-4-fluorophenyl]pyrrolidine-3,4-diol
PubChem CID106669964
Molecular FormulaC12H17FN2O2
Molecular Weight240.28 g/mol
Exact Mass240.13
IUPAC Name1-[2-(1-aminoethyl)-4-fluorophenyl]pyrrolidine-3,4-diol
SMILESCC(N)c1cc(F)ccc1N1CC(O)C(O)C1
InChIInChI=1S/C12H17FN2O2/c1-7(14)9-4-8(13)2-3-10(9)15-5-11(16)12(17)6-15/h2-4,7,11-12,16-17H,5-6,14H2,1H3
InChIKeyXUIPSZVKVLTDKN-UHFFFAOYSA-N
XLogP0.39
TPSA69.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[(1S)-1-aminoethyl]-4-fluorophenyl]-4-methylpiperidin-3-ol
CID 102958910
(1R)-1-[5-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]ethanamine
CID 104937427
1-(5-fluoro-2-pyrrolidin-1-ylphenyl)ethanamine
CID 43188715
1-[2-(1-aminoethyl)-4-fluorophenyl]-N,N,4-trimethylpyrrolidin-3-amine
CID 81464769
1-[2-(1-aminoethyl)-4-fluorophenyl]-N,N-dimethylpyrrolidin-3-amine
CID 63163789
(1S)-1-[5-fluoro-2-(2-methylthiomorpholin-4-yl)phenyl]ethanamine
CID 104871226
(1S)-1-[5-fluoro-2-(4-methoxypiperidin-1-yl)phenyl]ethanamine
CID 78935771
2-[4-[2-(1-aminoethyl)-4-fluorophenyl]piperazin-1-yl]ethanol
CID 43592142
1-(2-amino-4-fluorophenyl)pyrrolidine-3,4-diol
CID 106667409
(1R)-1-[5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]ethanamine
CID 63368739
(1R)-1-[2-(4-ethyl-3-methylpiperazin-1-yl)-5-fluorophenyl]ethanamine
CID 55215612
(1R)-1-[5-fluoro-2-[4-(2-methylpropyl)piperazin-1-yl]phenyl]ethanamine
CID 63368809

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-aminoethyl)-4-fluorophenyl]pyrrolidine-3,4-diol?
The IUPAC name of 1-[2-(1-aminoethyl)-4-fluorophenyl]pyrrolidine-3,4-diol (CID 106669964) is 1-[2-(1-aminoethyl)-4-fluorophenyl]pyrrolidine-3,4-diol.
What is the SMILES notation for 1-[2-(1-aminoethyl)-4-fluorophenyl]pyrrolidine-3,4-diol?
The canonical SMILES for 1-[2-(1-aminoethyl)-4-fluorophenyl]pyrrolidine-3,4-diol is CC(N)c1cc(F)ccc1N1CC(O)C(O)C1.
What is the InChIKey of 1-[2-(1-aminoethyl)-4-fluorophenyl]pyrrolidine-3,4-diol?
The InChIKey is XUIPSZVKVLTDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O2/c1-7(14)9-4-8(13)2-3-10(9)15-5-11(16)12(17)6-15/h2-4,7,11-12,16-17H,5-6,14H2,1H3.
What are the key properties of 1-[2-(1-aminoethyl)-4-fluorophenyl]pyrrolidine-3,4-diol?
1-[2-(1-aminoethyl)-4-fluorophenyl]pyrrolidine-3,4-diol has a molecular weight of 240.28 g/mol, XLogP of 0.39, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-aminoethyl)-4-fluorophenyl]pyrrolidine-3,4-diol is sourced from PubChem (CID 106669964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).