4-chloro-3-fluoro-2-methoxy-6-pyrrolidin-2-ylphenol

C11H13ClFNO2 — CID 84705316

IUPAC4-chloro-3-fluoro-2-methoxy-6-pyrrolidin-2-ylphenol
SMILESCOc1c(O)c(C2CCCN2)cc(Cl)c1F
InChIInChI=1S/C11H13ClFNO2/c1-16-11-9(13)7(12)5-6(10(11)15)8-3-2-4-14-8/h5,8,14-15H,2-4H2,1H3
InChIKeyJMIKAJJBXWGERF-UHFFFAOYSA-N
MW245.68 g/mol
LogP2.62
Rot. Bonds2

About 4-chloro-3-fluoro-2-methoxy-6-pyrrolidin-2-ylphenol

4-chloro-3-fluoro-2-methoxy-6-pyrrolidin-2-ylphenol (PubChem CID 84705316) has the molecular formula C11H13ClFNO2 and a molecular weight of 245.68 g/mol. Its IUPAC name is 4-chloro-3-fluoro-2-methoxy-6-pyrrolidin-2-ylphenol.

Molecular Properties

Compound Name4-chloro-3-fluoro-2-methoxy-6-pyrrolidin-2-ylphenol
PubChem CID84705316
Molecular FormulaC11H13ClFNO2
Molecular Weight245.68 g/mol
Exact Mass245.06
IUPAC Name4-chloro-3-fluoro-2-methoxy-6-pyrrolidin-2-ylphenol
SMILESCOc1c(O)c(C2CCCN2)cc(Cl)c1F
InChIInChI=1S/C11H13ClFNO2/c1-16-11-9(13)7(12)5-6(10(11)15)8-3-2-4-14-8/h5,8,14-15H,2-4H2,1H3
InChIKeyJMIKAJJBXWGERF-UHFFFAOYSA-N
XLogP2.62
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.68
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-fluoro-2-methoxy-6-pyrrolidin-2-ylphenol?
The IUPAC name of 4-chloro-3-fluoro-2-methoxy-6-pyrrolidin-2-ylphenol (CID 84705316) is 4-chloro-3-fluoro-2-methoxy-6-pyrrolidin-2-ylphenol.
What is the SMILES notation for 4-chloro-3-fluoro-2-methoxy-6-pyrrolidin-2-ylphenol?
The canonical SMILES for 4-chloro-3-fluoro-2-methoxy-6-pyrrolidin-2-ylphenol is COc1c(O)c(C2CCCN2)cc(Cl)c1F.
What is the InChIKey of 4-chloro-3-fluoro-2-methoxy-6-pyrrolidin-2-ylphenol?
The InChIKey is JMIKAJJBXWGERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFNO2/c1-16-11-9(13)7(12)5-6(10(11)15)8-3-2-4-14-8/h5,8,14-15H,2-4H2,1H3.
What are the key properties of 4-chloro-3-fluoro-2-methoxy-6-pyrrolidin-2-ylphenol?
4-chloro-3-fluoro-2-methoxy-6-pyrrolidin-2-ylphenol has a molecular weight of 245.68 g/mol, XLogP of 2.62, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-fluoro-2-methoxy-6-pyrrolidin-2-ylphenol is sourced from PubChem (CID 84705316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).