2-[1-(4-bromo-3-fluoroanilino)ethyl]-5-methylphenol

C15H15BrFNO — CID 65435702

IUPAC2-[1-(4-bromo-3-fluoroanilino)ethyl]-5-methylphenol
SMILESCc1ccc(C(C)Nc2ccc(Br)c(F)c2)c(O)c1
InChIInChI=1S/C15H15BrFNO/c1-9-3-5-12(15(19)7-9)10(2)18-11-4-6-13(16)14(17)8-11/h3-8,10,18-19H,1-2H3
InChIKeyXRFBSYXOVHPMJH-UHFFFAOYSA-N
MW324.19 g/mol
LogP4.78
Rot. Bonds3

About 2-[1-(4-bromo-3-fluoroanilino)ethyl]-5-methylphenol

2-[1-(4-bromo-3-fluoroanilino)ethyl]-5-methylphenol (PubChem CID 65435702) has the molecular formula C15H15BrFNO and a molecular weight of 324.19 g/mol. Its IUPAC name is 2-[1-(4-bromo-3-fluoroanilino)ethyl]-5-methylphenol.

Molecular Properties

Compound Name2-[1-(4-bromo-3-fluoroanilino)ethyl]-5-methylphenol
PubChem CID65435702
Molecular FormulaC15H15BrFNO
Molecular Weight324.19 g/mol
Exact Mass323.03
IUPAC Name2-[1-(4-bromo-3-fluoroanilino)ethyl]-5-methylphenol
SMILESCc1ccc(C(C)Nc2ccc(Br)c(F)c2)c(O)c1
InChIInChI=1S/C15H15BrFNO/c1-9-3-5-12(15(19)7-9)10(2)18-11-4-6-13(16)14(17)8-11/h3-8,10,18-19H,1-2H3
InChIKeyXRFBSYXOVHPMJH-UHFFFAOYSA-N
XLogP4.78
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.19
LogP ≤ 54.78
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

2-[1-(3-bromo-4-methylanilino)ethyl]-5-methylphenol
CID 63332922
2-[1-(2-bromo-6-fluoroanilino)ethyl]-5-methylphenol
CID 107598521
2-[1-(2-fluoro-4-methylanilino)ethyl]-5-methylphenol
CID 43114127
2-[1-(2-bromo-4-methylanilino)ethyl]-5-fluorophenol
CID 63066349
2-[1-(2-bromo-6-chloro-4-fluoroanilino)ethyl]-5-methylphenol
CID 107610722
4-[1-(2-hydroxy-4-methylphenyl)ethylamino]benzonitrile
CID 43201433
2-[1-(2,4-dibromoanilino)ethyl]-5-methylphenol
CID 43682995
2-[1-(4-fluoro-3-methylanilino)ethyl]-4-methylphenol
CID 62810550
2-[1-(2-chloro-4,6-difluoroanilino)ethyl]-5-methylphenol
CID 83081884
2-[1-(5-bromo-2,4-difluoroanilino)ethyl]-4-methylphenol
CID 102852847
4-bromo-3-fluoro-N-[1-[2-(trifluoromethyl)phenyl]ethyl]aniline
CID 65437825
4-bromo-3-fluoro-N-(3-methylbutan-2-yl)aniline
CID 65436900

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromo-3-fluoroanilino)ethyl]-5-methylphenol?
The IUPAC name of 2-[1-(4-bromo-3-fluoroanilino)ethyl]-5-methylphenol (CID 65435702) is 2-[1-(4-bromo-3-fluoroanilino)ethyl]-5-methylphenol.
What is the SMILES notation for 2-[1-(4-bromo-3-fluoroanilino)ethyl]-5-methylphenol?
The canonical SMILES for 2-[1-(4-bromo-3-fluoroanilino)ethyl]-5-methylphenol is Cc1ccc(C(C)Nc2ccc(Br)c(F)c2)c(O)c1.
What is the InChIKey of 2-[1-(4-bromo-3-fluoroanilino)ethyl]-5-methylphenol?
The InChIKey is XRFBSYXOVHPMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrFNO/c1-9-3-5-12(15(19)7-9)10(2)18-11-4-6-13(16)14(17)8-11/h3-8,10,18-19H,1-2H3.
What are the key properties of 2-[1-(4-bromo-3-fluoroanilino)ethyl]-5-methylphenol?
2-[1-(4-bromo-3-fluoroanilino)ethyl]-5-methylphenol has a molecular weight of 324.19 g/mol, XLogP of 4.78, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromo-3-fluoroanilino)ethyl]-5-methylphenol is sourced from PubChem (CID 65435702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).