2-[1-(2-bromo-6-chloro-4-fluoroanilino)ethyl]-4-methylphenol

C15H14BrClFNO — CID 107610158

IUPAC2-[1-(2-bromo-6-chloro-4-fluoroanilino)ethyl]-4-methylphenol
SMILESCc1ccc(O)c(C(C)Nc2c(Cl)cc(F)cc2Br)c1
InChIInChI=1S/C15H14BrClFNO/c1-8-3-4-14(20)11(5-8)9(2)19-15-12(16)6-10(18)7-13(15)17/h3-7,9,19-20H,1-2H3
InChIKeyYYMPUTGHDSNDHM-UHFFFAOYSA-N
MW358.64 g/mol
LogP5.43
Rot. Bonds3

About 2-[1-(2-bromo-6-chloro-4-fluoroanilino)ethyl]-4-methylphenol

2-[1-(2-bromo-6-chloro-4-fluoroanilino)ethyl]-4-methylphenol (PubChem CID 107610158) has the molecular formula C15H14BrClFNO and a molecular weight of 358.64 g/mol. Its IUPAC name is 2-[1-(2-bromo-6-chloro-4-fluoroanilino)ethyl]-4-methylphenol.

Molecular Properties

Compound Name2-[1-(2-bromo-6-chloro-4-fluoroanilino)ethyl]-4-methylphenol
PubChem CID107610158
Molecular FormulaC15H14BrClFNO
Molecular Weight358.64 g/mol
Exact Mass356.99
IUPAC Name2-[1-(2-bromo-6-chloro-4-fluoroanilino)ethyl]-4-methylphenol
SMILESCc1ccc(O)c(C(C)Nc2c(Cl)cc(F)cc2Br)c1
InChIInChI=1S/C15H14BrClFNO/c1-8-3-4-14(20)11(5-8)9(2)19-15-12(16)6-10(18)7-13(15)17/h3-7,9,19-20H,1-2H3
InChIKeyYYMPUTGHDSNDHM-UHFFFAOYSA-N
XLogP5.43
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.64
LogP ≤ 55.43
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-(2-bromo-6-chloro-4-fluoroanilino)ethyl]-5-methylphenol
CID 107610722
2-[1-(2,6-dichloro-4-fluoroanilino)ethyl]-4-fluorophenol
CID 83077307
2-[1-(2-chloro-4,6-difluoroanilino)ethyl]-5-methylphenol
CID 83081884
2-bromo-6-chloro-4-fluoro-N-[1-(2,4,6-trimethylphenyl)ethyl]aniline
CID 107610244
2-[1-(5-bromo-2,4-difluoroanilino)ethyl]-4-methylphenol
CID 102852847
2-[1-(2-bromo-5-chloroanilino)ethyl]-4-methylphenol
CID 81270628
4-methyl-2-[1-(2,3,5-trifluoroanilino)ethyl]phenol
CID 62809968
2-bromo-6-chloro-N-[1-(4-chloro-3-fluorophenyl)ethyl]-4-fluoroaniline
CID 107610390
2-(2-bromo-6-chloro-4-fluoroanilino)propanamide
CID 107611552
2-bromo-6-chloro-N-(1,1-difluoropropan-2-yl)-4-fluoroaniline
CID 107610495
2-bromo-6-chloro-N-[1-[4-(dimethylamino)phenyl]ethyl]-4-fluoroaniline
CID 107610538
2-[1-(4-bromo-3-chloroanilino)ethyl]-4-fluorophenol
CID 107619041

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-bromo-6-chloro-4-fluoroanilino)ethyl]-4-methylphenol?
The IUPAC name of 2-[1-(2-bromo-6-chloro-4-fluoroanilino)ethyl]-4-methylphenol (CID 107610158) is 2-[1-(2-bromo-6-chloro-4-fluoroanilino)ethyl]-4-methylphenol.
What is the SMILES notation for 2-[1-(2-bromo-6-chloro-4-fluoroanilino)ethyl]-4-methylphenol?
The canonical SMILES for 2-[1-(2-bromo-6-chloro-4-fluoroanilino)ethyl]-4-methylphenol is Cc1ccc(O)c(C(C)Nc2c(Cl)cc(F)cc2Br)c1.
What is the InChIKey of 2-[1-(2-bromo-6-chloro-4-fluoroanilino)ethyl]-4-methylphenol?
The InChIKey is YYMPUTGHDSNDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrClFNO/c1-8-3-4-14(20)11(5-8)9(2)19-15-12(16)6-10(18)7-13(15)17/h3-7,9,19-20H,1-2H3.
What are the key properties of 2-[1-(2-bromo-6-chloro-4-fluoroanilino)ethyl]-4-methylphenol?
2-[1-(2-bromo-6-chloro-4-fluoroanilino)ethyl]-4-methylphenol has a molecular weight of 358.64 g/mol, XLogP of 5.43, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-bromo-6-chloro-4-fluoroanilino)ethyl]-4-methylphenol is sourced from PubChem (CID 107610158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).