3-[(5-bromo-2-fluorophenyl)methylamino]-2,4-difluorophenol

C13H9BrF3NO — CID 89445228

IUPAC3-[(5-bromo-2-fluorophenyl)methylamino]-2,4-difluorophenol
SMILESOc1ccc(F)c(NCc2cc(Br)ccc2F)c1F
InChIInChI=1S/C13H9BrF3NO/c14-8-1-2-9(15)7(5-8)6-18-13-10(16)3-4-11(19)12(13)17/h1-5,18-19H,6H2
InChIKeyBKODDGUHKGQSTG-UHFFFAOYSA-N
MW332.12 g/mol
LogP4.18
Rot. Bonds3

About 3-[(5-bromo-2-fluorophenyl)methylamino]-2,4-difluorophenol

3-[(5-bromo-2-fluorophenyl)methylamino]-2,4-difluorophenol (PubChem CID 89445228) has the molecular formula C13H9BrF3NO and a molecular weight of 332.12 g/mol. Its IUPAC name is 3-[(5-bromo-2-fluorophenyl)methylamino]-2,4-difluorophenol.

Molecular Properties

Compound Name3-[(5-bromo-2-fluorophenyl)methylamino]-2,4-difluorophenol
PubChem CID89445228
Molecular FormulaC13H9BrF3NO
Molecular Weight332.12 g/mol
Exact Mass330.98
IUPAC Name3-[(5-bromo-2-fluorophenyl)methylamino]-2,4-difluorophenol
SMILESOc1ccc(F)c(NCc2cc(Br)ccc2F)c1F
InChIInChI=1S/C13H9BrF3NO/c14-8-1-2-9(15)7(5-8)6-18-13-10(16)3-4-11(19)12(13)17/h1-5,18-19H,6H2
InChIKeyBKODDGUHKGQSTG-UHFFFAOYSA-N
XLogP4.18
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.12
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-fluorophenyl)methylamino]-2,4-difluorophenol?
The IUPAC name of 3-[(5-bromo-2-fluorophenyl)methylamino]-2,4-difluorophenol (CID 89445228) is 3-[(5-bromo-2-fluorophenyl)methylamino]-2,4-difluorophenol.
What is the SMILES notation for 3-[(5-bromo-2-fluorophenyl)methylamino]-2,4-difluorophenol?
The canonical SMILES for 3-[(5-bromo-2-fluorophenyl)methylamino]-2,4-difluorophenol is Oc1ccc(F)c(NCc2cc(Br)ccc2F)c1F.
What is the InChIKey of 3-[(5-bromo-2-fluorophenyl)methylamino]-2,4-difluorophenol?
The InChIKey is BKODDGUHKGQSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF3NO/c14-8-1-2-9(15)7(5-8)6-18-13-10(16)3-4-11(19)12(13)17/h1-5,18-19H,6H2.
What are the key properties of 3-[(5-bromo-2-fluorophenyl)methylamino]-2,4-difluorophenol?
3-[(5-bromo-2-fluorophenyl)methylamino]-2,4-difluorophenol has a molecular weight of 332.12 g/mol, XLogP of 4.18, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-fluorophenyl)methylamino]-2,4-difluorophenol is sourced from PubChem (CID 89445228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).