4-[(5-bromo-2,4-difluoroanilino)methyl]-2-fluorophenol

C13H9BrF3NO — CID 107686072

IUPAC4-[(5-bromo-2,4-difluoroanilino)methyl]-2-fluorophenol
SMILESOc1ccc(CNc2cc(Br)c(F)cc2F)cc1F
InChIInChI=1S/C13H9BrF3NO/c14-8-4-12(10(16)5-9(8)15)18-6-7-1-2-13(19)11(17)3-7/h1-5,18-19H,6H2
InChIKeyVJSCVFRPXUHMEB-UHFFFAOYSA-N
MW332.12 g/mol
LogP4.18
Rot. Bonds3

About 4-[(5-bromo-2,4-difluoroanilino)methyl]-2-fluorophenol

4-[(5-bromo-2,4-difluoroanilino)methyl]-2-fluorophenol (PubChem CID 107686072) has the molecular formula C13H9BrF3NO and a molecular weight of 332.12 g/mol. Its IUPAC name is 4-[(5-bromo-2,4-difluoroanilino)methyl]-2-fluorophenol.

Molecular Properties

Compound Name4-[(5-bromo-2,4-difluoroanilino)methyl]-2-fluorophenol
PubChem CID107686072
Molecular FormulaC13H9BrF3NO
Molecular Weight332.12 g/mol
Exact Mass330.98
IUPAC Name4-[(5-bromo-2,4-difluoroanilino)methyl]-2-fluorophenol
SMILESOc1ccc(CNc2cc(Br)c(F)cc2F)cc1F
InChIInChI=1S/C13H9BrF3NO/c14-8-4-12(10(16)5-9(8)15)18-6-7-1-2-13(19)11(17)3-7/h1-5,18-19H,6H2
InChIKeyVJSCVFRPXUHMEB-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-[(4-chlorophenyl)methyl]-2,4-difluoroaniline
CID 102852740
4-[(3-bromo-4-fluoroanilino)methyl]-2-fluorophenol
CID 107686001
5-bromo-2,4-difluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]aniline
CID 102853055
4-[(5-bromo-2-chloroanilino)methyl]-2-fluorophenol
CID 107685767
5-[(5-bromo-2,4-difluoroanilino)methyl]-2-fluorobenzonitrile
CID 102847184
4-[(2,6-dibromo-4-methylanilino)methyl]-2-fluorophenol
CID 107685346
2-bromo-4-[(2,5-difluoroanilino)methyl]phenol
CID 63045325
5-bromo-2,4-difluoro-N-(1H-indol-5-ylmethyl)aniline
CID 102912272
2-bromo-4-[(2,3,4-trifluoroanilino)methyl]phenol
CID 63045152
5-bromo-N-[(3-chloro-4-methoxyphenyl)methyl]-2,4-difluoroaniline
CID 102852974
2-bromo-4-[(2,3,5,6-tetrafluoroanilino)methyl]phenol
CID 107643664
2-fluoro-4-[(3-fluoro-5-methylanilino)methyl]phenol
CID 107685847

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2,4-difluoroanilino)methyl]-2-fluorophenol?
The IUPAC name of 4-[(5-bromo-2,4-difluoroanilino)methyl]-2-fluorophenol (CID 107686072) is 4-[(5-bromo-2,4-difluoroanilino)methyl]-2-fluorophenol.
What is the SMILES notation for 4-[(5-bromo-2,4-difluoroanilino)methyl]-2-fluorophenol?
The canonical SMILES for 4-[(5-bromo-2,4-difluoroanilino)methyl]-2-fluorophenol is Oc1ccc(CNc2cc(Br)c(F)cc2F)cc1F.
What is the InChIKey of 4-[(5-bromo-2,4-difluoroanilino)methyl]-2-fluorophenol?
The InChIKey is VJSCVFRPXUHMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF3NO/c14-8-4-12(10(16)5-9(8)15)18-6-7-1-2-13(19)11(17)3-7/h1-5,18-19H,6H2.
What are the key properties of 4-[(5-bromo-2,4-difluoroanilino)methyl]-2-fluorophenol?
4-[(5-bromo-2,4-difluoroanilino)methyl]-2-fluorophenol 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 4-[(5-bromo-2,4-difluoroanilino)methyl]-2-fluorophenol is sourced from PubChem (CID 107686072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).