4-bromo-2-[(3,4-difluorophenyl)iminomethyl]phenol

C13H8BrF2NO — CID 2731195

IUPAC4-bromo-2-[(3,4-difluorophenyl)iminomethyl]phenol
SMILESOc1ccc(Br)cc1/C=N/c1ccc(F)c(F)c1
InChIInChI=1S/C13H8BrF2NO/c14-9-1-4-13(18)8(5-9)7-17-10-2-3-11(15)12(16)6-10/h1-7,18H/b17-7+
InChIKeyYIRLBLIXUGKOFH-REZTVBANSA-N
MW312.11 g/mol
LogP4.18
Rot. Bonds2

About 4-bromo-2-[(3,4-difluorophenyl)iminomethyl]phenol

4-bromo-2-[(3,4-difluorophenyl)iminomethyl]phenol (PubChem CID 2731195) has the molecular formula C13H8BrF2NO and a molecular weight of 312.11 g/mol. Its IUPAC name is 4-bromo-2-[(3,4-difluorophenyl)iminomethyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[(3,4-difluorophenyl)iminomethyl]phenol
PubChem CID2731195
Molecular FormulaC13H8BrF2NO
Molecular Weight312.11 g/mol
Exact Mass310.98
IUPAC Name4-bromo-2-[(3,4-difluorophenyl)iminomethyl]phenol
SMILESOc1ccc(Br)cc1/C=N/c1ccc(F)c(F)c1
InChIInChI=1S/C13H8BrF2NO/c14-9-1-4-13(18)8(5-9)7-17-10-2-3-11(15)12(16)6-10/h1-7,18H/b17-7+
InChIKeyYIRLBLIXUGKOFH-REZTVBANSA-N
XLogP4.18
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.11
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(3,4-difluorophenyl)iminomethyl]phenol?
The IUPAC name of 4-bromo-2-[(3,4-difluorophenyl)iminomethyl]phenol (CID 2731195) is 4-bromo-2-[(3,4-difluorophenyl)iminomethyl]phenol.
What is the SMILES notation for 4-bromo-2-[(3,4-difluorophenyl)iminomethyl]phenol?
The canonical SMILES for 4-bromo-2-[(3,4-difluorophenyl)iminomethyl]phenol is Oc1ccc(Br)cc1/C=N/c1ccc(F)c(F)c1.
What is the InChIKey of 4-bromo-2-[(3,4-difluorophenyl)iminomethyl]phenol?
The InChIKey is YIRLBLIXUGKOFH-REZTVBANSA-N. The full InChI is InChI=1S/C13H8BrF2NO/c14-9-1-4-13(18)8(5-9)7-17-10-2-3-11(15)12(16)6-10/h1-7,18H/b17-7+.
What are the key properties of 4-bromo-2-[(3,4-difluorophenyl)iminomethyl]phenol?
4-bromo-2-[(3,4-difluorophenyl)iminomethyl]phenol has a molecular weight of 312.11 g/mol, XLogP of 4.18, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(3,4-difluorophenyl)iminomethyl]phenol is sourced from PubChem (CID 2731195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).