4-[(5-bromo-4-fluoro-2-methylanilino)methyl]benzene-1,3-diol

C14H13BrFNO2 — CID 103271230

IUPAC4-[(5-bromo-4-fluoro-2-methylanilino)methyl]benzene-1,3-diol
SMILESCc1cc(F)c(Br)cc1NCc1ccc(O)cc1O
InChIInChI=1S/C14H13BrFNO2/c1-8-4-12(16)11(15)6-13(8)17-7-9-2-3-10(18)5-14(9)19/h2-6,17-19H,7H2,1H3
InChIKeyYMYUKNMYOZIJLU-UHFFFAOYSA-N
MW326.17 g/mol
LogP3.92
Rot. Bonds3

About 4-[(5-bromo-4-fluoro-2-methylanilino)methyl]benzene-1,3-diol

4-[(5-bromo-4-fluoro-2-methylanilino)methyl]benzene-1,3-diol (PubChem CID 103271230) has the molecular formula C14H13BrFNO2 and a molecular weight of 326.17 g/mol. Its IUPAC name is 4-[(5-bromo-4-fluoro-2-methylanilino)methyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(5-bromo-4-fluoro-2-methylanilino)methyl]benzene-1,3-diol
PubChem CID103271230
Molecular FormulaC14H13BrFNO2
Molecular Weight326.17 g/mol
Exact Mass325.01
IUPAC Name4-[(5-bromo-4-fluoro-2-methylanilino)methyl]benzene-1,3-diol
SMILESCc1cc(F)c(Br)cc1NCc1ccc(O)cc1O
InChIInChI=1S/C14H13BrFNO2/c1-8-4-12(16)11(15)6-13(8)17-7-9-2-3-10(18)5-14(9)19/h2-6,17-19H,7H2,1H3
InChIKeyYMYUKNMYOZIJLU-UHFFFAOYSA-N
XLogP3.92
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.17
LogP ≤ 53.92
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-bromo-2-[(5-bromo-4-fluoro-2-methylanilino)methyl]phenol
CID 107738057
5-bromo-N-[(2,5-difluorophenyl)methyl]-4-fluoro-2-methylaniline
CID 107591672
3-[(5-bromo-4-fluoro-2-methylanilino)methyl]-5-fluorophenol
CID 107591256
4-[(2,6-dibromo-4-methylanilino)methyl]benzene-1,3-diol
CID 28984202
4-[(4-bromo-2,6-difluoroanilino)methyl]benzene-1,3-diol
CID 65468517
4-[(4-fluoro-3-methylanilino)methyl]benzene-1,3-diol
CID 55119119
5-bromo-4-fluoro-N-(isoquinolin-4-ylmethyl)-2-methylaniline
CID 107591636
4-[(2-bromo-4-methyl-5-nitroanilino)methyl]benzene-1,3-diol
CID 104814948
4-[(2-hydroxyanilino)methyl]benzene-1,3-diol
CID 21321428
4-[(2,3-difluoroanilino)methyl]benzene-1,3-diol
CID 61075014
4-bromo-2,5-difluoro-N-[(4-fluoro-2-methylphenyl)methyl]aniline
CID 107609530
5-bromo-4-fluoro-2-methyl-N-(naphthalen-2-ylmethyl)aniline
CID 107591565

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-4-fluoro-2-methylanilino)methyl]benzene-1,3-diol?
The IUPAC name of 4-[(5-bromo-4-fluoro-2-methylanilino)methyl]benzene-1,3-diol (CID 103271230) is 4-[(5-bromo-4-fluoro-2-methylanilino)methyl]benzene-1,3-diol.
What is the SMILES notation for 4-[(5-bromo-4-fluoro-2-methylanilino)methyl]benzene-1,3-diol?
The canonical SMILES for 4-[(5-bromo-4-fluoro-2-methylanilino)methyl]benzene-1,3-diol is Cc1cc(F)c(Br)cc1NCc1ccc(O)cc1O.
What is the InChIKey of 4-[(5-bromo-4-fluoro-2-methylanilino)methyl]benzene-1,3-diol?
The InChIKey is YMYUKNMYOZIJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFNO2/c1-8-4-12(16)11(15)6-13(8)17-7-9-2-3-10(18)5-14(9)19/h2-6,17-19H,7H2,1H3.
What are the key properties of 4-[(5-bromo-4-fluoro-2-methylanilino)methyl]benzene-1,3-diol?
4-[(5-bromo-4-fluoro-2-methylanilino)methyl]benzene-1,3-diol has a molecular weight of 326.17 g/mol, XLogP of 3.92, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-4-fluoro-2-methylanilino)methyl]benzene-1,3-diol is sourced from PubChem (CID 103271230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).