3-fluoro-6-methyl-4-(pyrrolidin-2-ylmethyl)benzene-1,2-diol

C12H16FNO2 — CID 117323559

IUPAC3-fluoro-6-methyl-4-(pyrrolidin-2-ylmethyl)benzene-1,2-diol
SMILESCc1cc(CC2CCCN2)c(F)c(O)c1O
InChIInChI=1S/C12H16FNO2/c1-7-5-8(6-9-3-2-4-14-9)10(13)12(16)11(7)15/h5,9,14-16H,2-4,6H2,1H3
InChIKeyFHYLORQENIDYCH-UHFFFAOYSA-N
MW225.26 g/mol
LogP1.84
Rot. Bonds2

About 3-fluoro-6-methyl-4-(pyrrolidin-2-ylmethyl)benzene-1,2-diol

3-fluoro-6-methyl-4-(pyrrolidin-2-ylmethyl)benzene-1,2-diol (PubChem CID 117323559) has the molecular formula C12H16FNO2 and a molecular weight of 225.26 g/mol. Its IUPAC name is 3-fluoro-6-methyl-4-(pyrrolidin-2-ylmethyl)benzene-1,2-diol.

Molecular Properties

Compound Name3-fluoro-6-methyl-4-(pyrrolidin-2-ylmethyl)benzene-1,2-diol
PubChem CID117323559
Molecular FormulaC12H16FNO2
Molecular Weight225.26 g/mol
Exact Mass225.12
IUPAC Name3-fluoro-6-methyl-4-(pyrrolidin-2-ylmethyl)benzene-1,2-diol
SMILESCc1cc(CC2CCCN2)c(F)c(O)c1O
InChIInChI=1S/C12H16FNO2/c1-7-5-8(6-9-3-2-4-14-9)10(13)12(16)11(7)15/h5,9,14-16H,2-4,6H2,1H3
InChIKeyFHYLORQENIDYCH-UHFFFAOYSA-N
XLogP1.84
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.26
LogP ≤ 51.84
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-chloro-6-fluoro-3-methyl-5-(pyrrolidin-2-ylmethyl)phenol
CID 117361291
2-fluoro-3-methoxy-6-methyl-4-(pyrrolidin-2-ylmethyl)phenol
CID 84799672
2-fluoro-3-methoxy-4-methyl-6-(pyrrolidin-2-ylmethyl)phenol
CID 84799673
4-fluoro-5-methyl-2-(pyrrolidin-2-ylmethyl)phenol
CID 117298865
3-methyl-6-(pyrrolidin-2-ylmethyl)benzene-1,2-diol
CID 117296067
6-chloro-2,3-difluoro-4-(pyrrolidin-2-ylmethyl)phenol
CID 117372352
2-[(2,3-difluoro-4-methylphenyl)methyl]pyrrolidine
CID 117301581
4-fluoro-5-methyl-2-(piperidin-2-ylmethyl)phenol
CID 117320372
2-ethyl-5-methyl-4-(pyrrolidin-2-ylmethyl)phenol
CID 117313107
2-[(4,5-dimethyl-2-methylsulfanylphenyl)methyl]pyrrolidine
CID 117343802
2-[(2-chloro-3-fluoro-4-methylphenyl)methyl]pyrrolidine
CID 117327912
4-bromo-2-fluoro-3-methoxy-6-(pyrrolidin-2-ylmethyl)phenol
CID 117489185

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-6-methyl-4-(pyrrolidin-2-ylmethyl)benzene-1,2-diol?
The IUPAC name of 3-fluoro-6-methyl-4-(pyrrolidin-2-ylmethyl)benzene-1,2-diol (CID 117323559) is 3-fluoro-6-methyl-4-(pyrrolidin-2-ylmethyl)benzene-1,2-diol.
What is the SMILES notation for 3-fluoro-6-methyl-4-(pyrrolidin-2-ylmethyl)benzene-1,2-diol?
The canonical SMILES for 3-fluoro-6-methyl-4-(pyrrolidin-2-ylmethyl)benzene-1,2-diol is Cc1cc(CC2CCCN2)c(F)c(O)c1O.
What is the InChIKey of 3-fluoro-6-methyl-4-(pyrrolidin-2-ylmethyl)benzene-1,2-diol?
The InChIKey is FHYLORQENIDYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2/c1-7-5-8(6-9-3-2-4-14-9)10(13)12(16)11(7)15/h5,9,14-16H,2-4,6H2,1H3.
What are the key properties of 3-fluoro-6-methyl-4-(pyrrolidin-2-ylmethyl)benzene-1,2-diol?
3-fluoro-6-methyl-4-(pyrrolidin-2-ylmethyl)benzene-1,2-diol has a molecular weight of 225.26 g/mol, XLogP of 1.84, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-6-methyl-4-(pyrrolidin-2-ylmethyl)benzene-1,2-diol is sourced from PubChem (CID 117323559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).