4-[1-(5-bromo-4-fluoro-2-methylanilino)ethyl]-2-methoxyphenol

C16H17BrFNO2 — CID 107591502

IUPAC4-[1-(5-bromo-4-fluoro-2-methylanilino)ethyl]-2-methoxyphenol
SMILESCOc1cc(C(C)Nc2cc(Br)c(F)cc2C)ccc1O
InChIInChI=1S/C16H17BrFNO2/c1-9-6-13(18)12(17)8-14(9)19-10(2)11-4-5-15(20)16(7-11)21-3/h4-8,10,19-20H,1-3H3
InChIKeyXDHJGXMVMLQYOL-UHFFFAOYSA-N
MW354.22 g/mol
LogP4.78
Rot. Bonds4

About 4-[1-(5-bromo-4-fluoro-2-methylanilino)ethyl]-2-methoxyphenol

4-[1-(5-bromo-4-fluoro-2-methylanilino)ethyl]-2-methoxyphenol (PubChem CID 107591502) has the molecular formula C16H17BrFNO2 and a molecular weight of 354.22 g/mol. Its IUPAC name is 4-[1-(5-bromo-4-fluoro-2-methylanilino)ethyl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[1-(5-bromo-4-fluoro-2-methylanilino)ethyl]-2-methoxyphenol
PubChem CID107591502
Molecular FormulaC16H17BrFNO2
Molecular Weight354.22 g/mol
Exact Mass353.04
IUPAC Name4-[1-(5-bromo-4-fluoro-2-methylanilino)ethyl]-2-methoxyphenol
SMILESCOc1cc(C(C)Nc2cc(Br)c(F)cc2C)ccc1O
InChIInChI=1S/C16H17BrFNO2/c1-9-6-13(18)12(17)8-14(9)19-10(2)11-4-5-15(20)16(7-11)21-3/h4-8,10,19-20H,1-3H3
InChIKeyXDHJGXMVMLQYOL-UHFFFAOYSA-N
XLogP4.78
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.22
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-(4-hydroxy-3-methoxyphenyl)ethylamino]-2,5-dimethylphenol
CID 106953620
5-bromo-N-[1-(3,4-dichlorophenyl)ethyl]-4-fluoro-2-methylaniline
CID 107591194
4-[1-(4-bromo-3,5-dimethylanilino)ethyl]-2-methoxyphenol
CID 107572080
3-[1-(4-hydroxy-3-methoxyphenyl)ethylamino]-2,6-dimethylphenol
CID 43741825
4-[1-(2-chloro-4,6-difluoroanilino)ethyl]-2-methoxyphenol
CID 83073198
2-methoxy-4-[1-(2-methoxy-5-methylanilino)ethyl]phenol
CID 43193429
4-[1-(3,5-dimethylanilino)ethyl]-2-methoxyphenol
CID 43195420
4-[1-(4-fluoro-2-iodoanilino)ethyl]-2-methoxyphenol
CID 79768643
4-[1-(4-fluoroanilino)ethyl]-2-methoxyphenol
CID 43194672
4-[1-(2-aminoanilino)ethyl]-2-methoxyphenol
CID 163482577
4-[1-(2-iodoanilino)ethyl]-2-methoxyphenol
CID 43124744
4-bromo-2-[1-(4-hydroxy-3-methoxyphenyl)ethylamino]benzonitrile
CID 107797478

Frequently Asked Questions

What is the IUPAC name of 4-[1-(5-bromo-4-fluoro-2-methylanilino)ethyl]-2-methoxyphenol?
The IUPAC name of 4-[1-(5-bromo-4-fluoro-2-methylanilino)ethyl]-2-methoxyphenol (CID 107591502) is 4-[1-(5-bromo-4-fluoro-2-methylanilino)ethyl]-2-methoxyphenol.
What is the SMILES notation for 4-[1-(5-bromo-4-fluoro-2-methylanilino)ethyl]-2-methoxyphenol?
The canonical SMILES for 4-[1-(5-bromo-4-fluoro-2-methylanilino)ethyl]-2-methoxyphenol is COc1cc(C(C)Nc2cc(Br)c(F)cc2C)ccc1O.
What is the InChIKey of 4-[1-(5-bromo-4-fluoro-2-methylanilino)ethyl]-2-methoxyphenol?
The InChIKey is XDHJGXMVMLQYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFNO2/c1-9-6-13(18)12(17)8-14(9)19-10(2)11-4-5-15(20)16(7-11)21-3/h4-8,10,19-20H,1-3H3.
What are the key properties of 4-[1-(5-bromo-4-fluoro-2-methylanilino)ethyl]-2-methoxyphenol?
4-[1-(5-bromo-4-fluoro-2-methylanilino)ethyl]-2-methoxyphenol has a molecular weight of 354.22 g/mol, XLogP of 4.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(5-bromo-4-fluoro-2-methylanilino)ethyl]-2-methoxyphenol is sourced from PubChem (CID 107591502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).