2-[(5-bromo-2-fluoroanilino)methyl]-4-methoxyphenol

C14H13BrFNO2 — CID 43555227

IUPAC2-[(5-bromo-2-fluoroanilino)methyl]-4-methoxyphenol
SMILESCOc1ccc(O)c(CNc2cc(Br)ccc2F)c1
InChIInChI=1S/C14H13BrFNO2/c1-19-11-3-5-14(18)9(6-11)8-17-13-7-10(15)2-4-12(13)16/h2-7,17-18H,8H2,1H3
InChIKeyOONKGVZKSIKDGX-UHFFFAOYSA-N
MW326.17 g/mol
LogP3.91
Rot. Bonds4

About 2-[(5-bromo-2-fluoroanilino)methyl]-4-methoxyphenol

2-[(5-bromo-2-fluoroanilino)methyl]-4-methoxyphenol (PubChem CID 43555227) has the molecular formula C14H13BrFNO2 and a molecular weight of 326.17 g/mol. Its IUPAC name is 2-[(5-bromo-2-fluoroanilino)methyl]-4-methoxyphenol.

Molecular Properties

Compound Name2-[(5-bromo-2-fluoroanilino)methyl]-4-methoxyphenol
PubChem CID43555227
Molecular FormulaC14H13BrFNO2
Molecular Weight326.17 g/mol
Exact Mass325.01
IUPAC Name2-[(5-bromo-2-fluoroanilino)methyl]-4-methoxyphenol
SMILESCOc1ccc(O)c(CNc2cc(Br)ccc2F)c1
InChIInChI=1S/C14H13BrFNO2/c1-19-11-3-5-14(18)9(6-11)8-17-13-7-10(15)2-4-12(13)16/h2-7,17-18H,8H2,1H3
InChIKeyOONKGVZKSIKDGX-UHFFFAOYSA-N
XLogP3.91
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.17
LogP ≤ 53.91
H-Bond Donors ≤ 52
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-N-[(2-bromo-5-methoxyphenyl)methyl]-2-fluoroaniline
CID 65323673
2-[(2,4-dibromoanilino)methyl]-5-methoxyphenol
CID 61263805
2-[(2,6-difluoroanilino)methyl]-4-methoxyphenol
CID 28974217
2-[(2,6-difluoro-3-methylanilino)methyl]-4-methoxyphenol
CID 82815902
2-[(2-bromo-5-methylanilino)methyl]-4-methoxyphenol
CID 82761742
2-[(4-chloro-2-methylanilino)methyl]-4-methoxyphenol
CID 28622648
4-bromo-2-[(5-bromo-4-fluoro-2-methylanilino)methyl]phenol
CID 107738057
4-bromo-N-[(2-bromo-5-methoxyphenyl)methyl]-2,5-difluoroaniline
CID 107610996
4-chloro-2-[(4-methoxy-2-methylanilino)methyl]phenol
CID 62867698
2-[(5-bromo-2-methylanilino)methyl]-4-chlorophenol
CID 43729647
2-[(2-ethylanilino)methyl]-4-methoxyphenol
CID 28617814
2-[(5-bromo-2-methylanilino)methyl]-4-fluorophenol
CID 103947747

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-fluoroanilino)methyl]-4-methoxyphenol?
The IUPAC name of 2-[(5-bromo-2-fluoroanilino)methyl]-4-methoxyphenol (CID 43555227) is 2-[(5-bromo-2-fluoroanilino)methyl]-4-methoxyphenol.
What is the SMILES notation for 2-[(5-bromo-2-fluoroanilino)methyl]-4-methoxyphenol?
The canonical SMILES for 2-[(5-bromo-2-fluoroanilino)methyl]-4-methoxyphenol is COc1ccc(O)c(CNc2cc(Br)ccc2F)c1.
What is the InChIKey of 2-[(5-bromo-2-fluoroanilino)methyl]-4-methoxyphenol?
The InChIKey is OONKGVZKSIKDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFNO2/c1-19-11-3-5-14(18)9(6-11)8-17-13-7-10(15)2-4-12(13)16/h2-7,17-18H,8H2,1H3.
What are the key properties of 2-[(5-bromo-2-fluoroanilino)methyl]-4-methoxyphenol?
2-[(5-bromo-2-fluoroanilino)methyl]-4-methoxyphenol has a molecular weight of 326.17 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-fluoroanilino)methyl]-4-methoxyphenol is sourced from PubChem (CID 43555227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).