4-[(4-bromo-2,6-difluoroanilino)methyl]benzene-1,3-diol

C13H10BrF2NO2 — CID 65468517

IUPAC4-[(4-bromo-2,6-difluoroanilino)methyl]benzene-1,3-diol
SMILESOc1ccc(CNc2c(F)cc(Br)cc2F)c(O)c1
InChIInChI=1S/C13H10BrF2NO2/c14-8-3-10(15)13(11(16)4-8)17-6-7-1-2-9(18)5-12(7)19/h1-5,17-19H,6H2
InChIKeyUGGVHZWOOCJGFC-UHFFFAOYSA-N
MW330.13 g/mol
LogP3.75
Rot. Bonds3

About 4-[(4-bromo-2,6-difluoroanilino)methyl]benzene-1,3-diol

4-[(4-bromo-2,6-difluoroanilino)methyl]benzene-1,3-diol (PubChem CID 65468517) has the molecular formula C13H10BrF2NO2 and a molecular weight of 330.13 g/mol. Its IUPAC name is 4-[(4-bromo-2,6-difluoroanilino)methyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(4-bromo-2,6-difluoroanilino)methyl]benzene-1,3-diol
PubChem CID65468517
Molecular FormulaC13H10BrF2NO2
Molecular Weight330.13 g/mol
Exact Mass328.99
IUPAC Name4-[(4-bromo-2,6-difluoroanilino)methyl]benzene-1,3-diol
SMILESOc1ccc(CNc2c(F)cc(Br)cc2F)c(O)c1
InChIInChI=1S/C13H10BrF2NO2/c14-8-3-10(15)13(11(16)4-8)17-6-7-1-2-9(18)5-12(7)19/h1-5,17-19H,6H2
InChIKeyUGGVHZWOOCJGFC-UHFFFAOYSA-N
XLogP3.75
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.13
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-bromo-2,6-difluoroanilino)methyl]phenol
CID 65468718
4-[(4-bromo-2,6-dichloroanilino)methyl]benzene-1,3-diol
CID 28993144
4-bromo-N-[(2-bromo-4-fluorophenyl)methyl]-2,6-difluoroaniline
CID 65469956
4-bromo-N-[(5-bromo-2-fluorophenyl)methyl]-2,6-difluoroaniline
CID 65467746
4-[(2,6-dibromo-4-methylanilino)methyl]benzene-1,3-diol
CID 28984202
4-[[(5-bromo-2-fluorophenyl)methylamino]methyl]benzene-1,3-diol
CID 61299654
4-bromo-N-[(2-chloro-4-fluorophenyl)methyl]-2,6-difluoroaniline
CID 65469947
N-benzyl-4-bromo-2,6-difluoroaniline
CID 65469115
4-bromo-N-[(2,3-difluorophenyl)methyl]-2,6-difluoroaniline
CID 65469109
4-[(2,6-dichloro-4-fluoroanilino)methyl]benzene-1,3-diol
CID 83077129
4-bromo-2,6-difluoro-N-[[2-(trifluoromethyl)phenyl]methyl]aniline
CID 65468894
4-[(5-bromo-4-fluoro-2-methylanilino)methyl]benzene-1,3-diol
CID 103271230

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-2,6-difluoroanilino)methyl]benzene-1,3-diol?
The IUPAC name of 4-[(4-bromo-2,6-difluoroanilino)methyl]benzene-1,3-diol (CID 65468517) is 4-[(4-bromo-2,6-difluoroanilino)methyl]benzene-1,3-diol.
What is the SMILES notation for 4-[(4-bromo-2,6-difluoroanilino)methyl]benzene-1,3-diol?
The canonical SMILES for 4-[(4-bromo-2,6-difluoroanilino)methyl]benzene-1,3-diol is Oc1ccc(CNc2c(F)cc(Br)cc2F)c(O)c1.
What is the InChIKey of 4-[(4-bromo-2,6-difluoroanilino)methyl]benzene-1,3-diol?
The InChIKey is UGGVHZWOOCJGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF2NO2/c14-8-3-10(15)13(11(16)4-8)17-6-7-1-2-9(18)5-12(7)19/h1-5,17-19H,6H2.
What are the key properties of 4-[(4-bromo-2,6-difluoroanilino)methyl]benzene-1,3-diol?
4-[(4-bromo-2,6-difluoroanilino)methyl]benzene-1,3-diol has a molecular weight of 330.13 g/mol, XLogP of 3.75, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-2,6-difluoroanilino)methyl]benzene-1,3-diol is sourced from PubChem (CID 65468517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).