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

C13H11F2NO2 — CID 61075014

IUPAC4-[(2,3-difluoroanilino)methyl]benzene-1,3-diol
SMILESOc1ccc(CNc2cccc(F)c2F)c(O)c1
InChIInChI=1S/C13H11F2NO2/c14-10-2-1-3-11(13(10)15)16-7-8-4-5-9(17)6-12(8)18/h1-6,16-18H,7H2
InChIKeyQSZQJOWOASXINH-UHFFFAOYSA-N
MW251.23 g/mol
LogP2.99
Rot. Bonds3

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

4-[(2,3-difluoroanilino)methyl]benzene-1,3-diol (PubChem CID 61075014) has the molecular formula C13H11F2NO2 and a molecular weight of 251.23 g/mol. Its IUPAC name is 4-[(2,3-difluoroanilino)methyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(2,3-difluoroanilino)methyl]benzene-1,3-diol
PubChem CID61075014
Molecular FormulaC13H11F2NO2
Molecular Weight251.23 g/mol
Exact Mass251.08
IUPAC Name4-[(2,3-difluoroanilino)methyl]benzene-1,3-diol
SMILESOc1ccc(CNc2cccc(F)c2F)c(O)c1
InChIInChI=1S/C13H11F2NO2/c14-10-2-1-3-11(13(10)15)16-7-8-4-5-9(17)6-12(8)18/h1-6,16-18H,7H2
InChIKeyQSZQJOWOASXINH-UHFFFAOYSA-N
XLogP2.99
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.23
LogP ≤ 52.99
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

4-[(2-hydroxyanilino)methyl]benzene-1,3-diol
CID 21321428
2,3-difluoro-N-[(2-fluorophenyl)methyl]aniline
CID 61075368
4-[(2-methylsulfonylanilino)methyl]benzene-1,3-diol
CID 43724642
4-[(2,1,3-benzoselenadiazol-4-ylamino)methyl]benzene-1,3-diol
CID 43715923
N-[(2-aminophenyl)methyl]-2,3-difluoroaniline
CID 66419423
2-[(2,4-dihydroxyphenyl)methylamino]-6-methylbenzonitrile
CID 107802963
4-[(4-bromo-2,6-difluoroanilino)methyl]benzene-1,3-diol
CID 65468517
N-benzyl-2,3-difluoroaniline
CID 21321341
4-[(5-bromo-4-fluoro-2-methylanilino)methyl]benzene-1,3-diol
CID 103271230
3-[(2,3-difluorophenyl)methylamino]phenol
CID 63667379
2,3-difluoro-N-[[2-(trifluoromethyl)phenyl]methyl]aniline
CID 61075903
4-[(2-propoxyanilino)methyl]benzene-1,3-diol
CID 43682277

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-difluoroanilino)methyl]benzene-1,3-diol?
The IUPAC name of 4-[(2,3-difluoroanilino)methyl]benzene-1,3-diol (CID 61075014) is 4-[(2,3-difluoroanilino)methyl]benzene-1,3-diol.
What is the SMILES notation for 4-[(2,3-difluoroanilino)methyl]benzene-1,3-diol?
The canonical SMILES for 4-[(2,3-difluoroanilino)methyl]benzene-1,3-diol is Oc1ccc(CNc2cccc(F)c2F)c(O)c1.
What is the InChIKey of 4-[(2,3-difluoroanilino)methyl]benzene-1,3-diol?
The InChIKey is QSZQJOWOASXINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2NO2/c14-10-2-1-3-11(13(10)15)16-7-8-4-5-9(17)6-12(8)18/h1-6,16-18H,7H2.
What are the key properties of 4-[(2,3-difluoroanilino)methyl]benzene-1,3-diol?
4-[(2,3-difluoroanilino)methyl]benzene-1,3-diol has a molecular weight of 251.23 g/mol, XLogP of 2.99, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3-difluoroanilino)methyl]benzene-1,3-diol is sourced from PubChem (CID 61075014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).