3-fluoro-5-(pyrrolidin-2-ylmethyl)benzene-1,2-diol

C11H14FNO2 — CID 117301523

IUPAC3-fluoro-5-(pyrrolidin-2-ylmethyl)benzene-1,2-diol
SMILESOc1cc(CC2CCCN2)cc(F)c1O
InChIInChI=1S/C11H14FNO2/c12-9-5-7(6-10(14)11(9)15)4-8-2-1-3-13-8/h5-6,8,13-15H,1-4H2
InChIKeyZJPYOJZNTWYBHU-UHFFFAOYSA-N
MW211.24 g/mol
LogP1.53
Rot. Bonds2

About 3-fluoro-5-(pyrrolidin-2-ylmethyl)benzene-1,2-diol

3-fluoro-5-(pyrrolidin-2-ylmethyl)benzene-1,2-diol (PubChem CID 117301523) has the molecular formula C11H14FNO2 and a molecular weight of 211.24 g/mol. Its IUPAC name is 3-fluoro-5-(pyrrolidin-2-ylmethyl)benzene-1,2-diol.

Molecular Properties

Compound Name3-fluoro-5-(pyrrolidin-2-ylmethyl)benzene-1,2-diol
PubChem CID117301523
Molecular FormulaC11H14FNO2
Molecular Weight211.24 g/mol
Exact Mass211.10
IUPAC Name3-fluoro-5-(pyrrolidin-2-ylmethyl)benzene-1,2-diol
SMILESOc1cc(CC2CCCN2)cc(F)c1O
InChIInChI=1S/C11H14FNO2/c12-9-5-7(6-10(14)11(9)15)4-8-2-1-3-13-8/h5-6,8,13-15H,1-4H2
InChIKeyZJPYOJZNTWYBHU-UHFFFAOYSA-N
XLogP1.53
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-[(3,4,5-trifluorophenyl)methyl]pyrrolidine
CID 104688006
3-fluoro-2-hydroxy-5-(pyrrolidin-2-ylmethyl)benzoic acid
CID 117350354
2-fluoro-4-(pyrrolidin-2-ylmethyl)phenol
CID 82606233
3-bromo-5-(pyrrolidin-2-ylmethyl)benzene-1,2-diol
CID 117432721
2-[(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidine
CID 117381311
2-fluoro-4-(pyrrolidin-2-ylmethyl)aniline
CID 84665550
(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidine
CID 58580794
2-[(3-fluoro-4-methoxy-5-methylphenyl)methyl]pyrrolidine
CID 117320360
2-[(3,5-difluorophenyl)methyl]piperidine
CID 62791911
4-fluoro-5-methyl-2-(pyrrolidin-2-ylmethyl)phenol
CID 117298865
6-(piperidin-2-ylmethyl)-1,3-benzodioxol-4-ol
CID 117342511
4-fluoro-2-(pyrrolidin-2-ylmethyl)phenol
CID 82606248

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-(pyrrolidin-2-ylmethyl)benzene-1,2-diol?
The IUPAC name of 3-fluoro-5-(pyrrolidin-2-ylmethyl)benzene-1,2-diol (CID 117301523) is 3-fluoro-5-(pyrrolidin-2-ylmethyl)benzene-1,2-diol.
What is the SMILES notation for 3-fluoro-5-(pyrrolidin-2-ylmethyl)benzene-1,2-diol?
The canonical SMILES for 3-fluoro-5-(pyrrolidin-2-ylmethyl)benzene-1,2-diol is Oc1cc(CC2CCCN2)cc(F)c1O.
What is the InChIKey of 3-fluoro-5-(pyrrolidin-2-ylmethyl)benzene-1,2-diol?
The InChIKey is ZJPYOJZNTWYBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO2/c12-9-5-7(6-10(14)11(9)15)4-8-2-1-3-13-8/h5-6,8,13-15H,1-4H2.
What are the key properties of 3-fluoro-5-(pyrrolidin-2-ylmethyl)benzene-1,2-diol?
3-fluoro-5-(pyrrolidin-2-ylmethyl)benzene-1,2-diol has a molecular weight of 211.24 g/mol, XLogP of 1.53, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(pyrrolidin-2-ylmethyl)benzene-1,2-diol is sourced from PubChem (CID 117301523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).