4-bromo-2-[(5-bromo-4-fluoro-2-methylanilino)methyl]phenol

C14H12Br2FNO — CID 107738057

IUPAC4-bromo-2-[(5-bromo-4-fluoro-2-methylanilino)methyl]phenol
SMILESCc1cc(F)c(Br)cc1NCc1cc(Br)ccc1O
InChIInChI=1S/C14H12Br2FNO/c1-8-4-12(17)11(16)6-13(8)18-7-9-5-10(15)2-3-14(9)19/h2-6,18-19H,7H2,1H3
InChIKeyFMJXTQSSQCHZEN-UHFFFAOYSA-N
MW389.06 g/mol
LogP4.98
Rot. Bonds3

About 4-bromo-2-[(5-bromo-4-fluoro-2-methylanilino)methyl]phenol

4-bromo-2-[(5-bromo-4-fluoro-2-methylanilino)methyl]phenol (PubChem CID 107738057) has the molecular formula C14H12Br2FNO and a molecular weight of 389.06 g/mol. Its IUPAC name is 4-bromo-2-[(5-bromo-4-fluoro-2-methylanilino)methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[(5-bromo-4-fluoro-2-methylanilino)methyl]phenol
PubChem CID107738057
Molecular FormulaC14H12Br2FNO
Molecular Weight389.06 g/mol
Exact Mass386.93
IUPAC Name4-bromo-2-[(5-bromo-4-fluoro-2-methylanilino)methyl]phenol
SMILESCc1cc(F)c(Br)cc1NCc1cc(Br)ccc1O
InChIInChI=1S/C14H12Br2FNO/c1-8-4-12(17)11(16)6-13(8)18-7-9-5-10(15)2-3-14(9)19/h2-6,18-19H,7H2,1H3
InChIKeyFMJXTQSSQCHZEN-UHFFFAOYSA-N
XLogP4.98
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.06
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(5-bromo-4-fluoro-2-methylanilino)methyl]benzene-1,3-diol
CID 103271230
2-[(5-bromo-2-methylanilino)methyl]-4-fluorophenol
CID 103947747
2-[(5-bromo-2-methylanilino)methyl]-4-chlorophenol
CID 43729647
4-bromo-2-[[2-methyl-5-(trifluoromethyl)anilino]methyl]phenol
CID 107737917
5-bromo-N-[(2,5-difluorophenyl)methyl]-4-fluoro-2-methylaniline
CID 107591672
4-bromo-2-[(2,4-dimethyl-5-nitroanilino)methyl]phenol
CID 107738011
2-[(5-bromo-2-fluoroanilino)methyl]-4-methoxyphenol
CID 43555227
3-[(5-bromo-2-fluorophenyl)methylamino]-4-methylbenzenesulfonamide
CID 43744162
4-[(5-bromo-2-methylanilino)methyl]benzene-1,2,3-triol
CID 103952954
3-[(5-bromo-4-fluoro-2-methylanilino)methyl]-5-fluorophenol
CID 107591256
5-bromo-N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-2-methylaniline
CID 107591591
4-bromo-2-[(3-chloro-2-methylanilino)methyl]phenol
CID 107737625

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(5-bromo-4-fluoro-2-methylanilino)methyl]phenol?
The IUPAC name of 4-bromo-2-[(5-bromo-4-fluoro-2-methylanilino)methyl]phenol (CID 107738057) is 4-bromo-2-[(5-bromo-4-fluoro-2-methylanilino)methyl]phenol.
What is the SMILES notation for 4-bromo-2-[(5-bromo-4-fluoro-2-methylanilino)methyl]phenol?
The canonical SMILES for 4-bromo-2-[(5-bromo-4-fluoro-2-methylanilino)methyl]phenol is Cc1cc(F)c(Br)cc1NCc1cc(Br)ccc1O.
What is the InChIKey of 4-bromo-2-[(5-bromo-4-fluoro-2-methylanilino)methyl]phenol?
The InChIKey is FMJXTQSSQCHZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2FNO/c1-8-4-12(17)11(16)6-13(8)18-7-9-5-10(15)2-3-14(9)19/h2-6,18-19H,7H2,1H3.
What are the key properties of 4-bromo-2-[(5-bromo-4-fluoro-2-methylanilino)methyl]phenol?
4-bromo-2-[(5-bromo-4-fluoro-2-methylanilino)methyl]phenol has a molecular weight of 389.06 g/mol, XLogP of 4.98, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(5-bromo-4-fluoro-2-methylanilino)methyl]phenol is sourced from PubChem (CID 107738057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).