2-[(3-amino-4-fluorophenoxy)methyl]-3,4-difluorophenol

C13H10F3NO2 — CID 59334372

IUPAC2-[(3-amino-4-fluorophenoxy)methyl]-3,4-difluorophenol
SMILESNc1cc(OCc2c(O)ccc(F)c2F)ccc1F
InChIInChI=1S/C13H10F3NO2/c14-9-2-1-7(5-11(9)17)19-6-8-12(18)4-3-10(15)13(8)16/h1-5,18H,6,17H2
InChIKeyQFYVUMLCBNEHMU-UHFFFAOYSA-N
MW269.22 g/mol
LogP2.97
Rot. Bonds3

About 2-[(3-amino-4-fluorophenoxy)methyl]-3,4-difluorophenol

2-[(3-amino-4-fluorophenoxy)methyl]-3,4-difluorophenol (PubChem CID 59334372) has the molecular formula C13H10F3NO2 and a molecular weight of 269.22 g/mol. Its IUPAC name is 2-[(3-amino-4-fluorophenoxy)methyl]-3,4-difluorophenol.

Molecular Properties

Compound Name2-[(3-amino-4-fluorophenoxy)methyl]-3,4-difluorophenol
PubChem CID59334372
Molecular FormulaC13H10F3NO2
Molecular Weight269.22 g/mol
Exact Mass269.07
IUPAC Name2-[(3-amino-4-fluorophenoxy)methyl]-3,4-difluorophenol
SMILESNc1cc(OCc2c(O)ccc(F)c2F)ccc1F
InChIInChI=1S/C13H10F3NO2/c14-9-2-1-7(5-11(9)17)19-6-8-12(18)4-3-10(15)13(8)16/h1-5,18H,6,17H2
InChIKeyQFYVUMLCBNEHMU-UHFFFAOYSA-N
XLogP2.97
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.22
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-4-fluorophenoxy)methyl]-3,4-difluorophenol?
The IUPAC name of 2-[(3-amino-4-fluorophenoxy)methyl]-3,4-difluorophenol (CID 59334372) is 2-[(3-amino-4-fluorophenoxy)methyl]-3,4-difluorophenol.
What is the SMILES notation for 2-[(3-amino-4-fluorophenoxy)methyl]-3,4-difluorophenol?
The canonical SMILES for 2-[(3-amino-4-fluorophenoxy)methyl]-3,4-difluorophenol is Nc1cc(OCc2c(O)ccc(F)c2F)ccc1F.
What is the InChIKey of 2-[(3-amino-4-fluorophenoxy)methyl]-3,4-difluorophenol?
The InChIKey is QFYVUMLCBNEHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO2/c14-9-2-1-7(5-11(9)17)19-6-8-12(18)4-3-10(15)13(8)16/h1-5,18H,6,17H2.
What are the key properties of 2-[(3-amino-4-fluorophenoxy)methyl]-3,4-difluorophenol?
2-[(3-amino-4-fluorophenoxy)methyl]-3,4-difluorophenol has a molecular weight of 269.22 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-4-fluorophenoxy)methyl]-3,4-difluorophenol is sourced from PubChem (CID 59334372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).