2-[1-(4-bromo-2-methoxy-6-methylanilino)ethyl]-5-fluorophenol

C16H17BrFNO2 — CID 63067471

IUPAC2-[1-(4-bromo-2-methoxy-6-methylanilino)ethyl]-5-fluorophenol
SMILESCOc1cc(Br)cc(C)c1NC(C)c1ccc(F)cc1O
InChIInChI=1S/C16H17BrFNO2/c1-9-6-11(17)7-15(21-3)16(9)19-10(2)13-5-4-12(18)8-14(13)20/h4-8,10,19-20H,1-3H3
InChIKeyJQLRRNKLSWCYFH-UHFFFAOYSA-N
MW354.22 g/mol
LogP4.78
Rot. Bonds4

About 2-[1-(4-bromo-2-methoxy-6-methylanilino)ethyl]-5-fluorophenol

2-[1-(4-bromo-2-methoxy-6-methylanilino)ethyl]-5-fluorophenol (PubChem CID 63067471) has the molecular formula C16H17BrFNO2 and a molecular weight of 354.22 g/mol. Its IUPAC name is 2-[1-(4-bromo-2-methoxy-6-methylanilino)ethyl]-5-fluorophenol.

Molecular Properties

Compound Name2-[1-(4-bromo-2-methoxy-6-methylanilino)ethyl]-5-fluorophenol
PubChem CID63067471
Molecular FormulaC16H17BrFNO2
Molecular Weight354.22 g/mol
Exact Mass353.04
IUPAC Name2-[1-(4-bromo-2-methoxy-6-methylanilino)ethyl]-5-fluorophenol
SMILESCOc1cc(Br)cc(C)c1NC(C)c1ccc(F)cc1O
InChIInChI=1S/C16H17BrFNO2/c1-9-6-11(17)7-15(21-3)16(9)19-10(2)13-5-4-12(18)8-14(13)20/h4-8,10,19-20H,1-3H3
InChIKeyJQLRRNKLSWCYFH-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

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromo-2-methoxy-6-methylanilino)ethyl]-5-fluorophenol?
The IUPAC name of 2-[1-(4-bromo-2-methoxy-6-methylanilino)ethyl]-5-fluorophenol (CID 63067471) is 2-[1-(4-bromo-2-methoxy-6-methylanilino)ethyl]-5-fluorophenol.
What is the SMILES notation for 2-[1-(4-bromo-2-methoxy-6-methylanilino)ethyl]-5-fluorophenol?
The canonical SMILES for 2-[1-(4-bromo-2-methoxy-6-methylanilino)ethyl]-5-fluorophenol is COc1cc(Br)cc(C)c1NC(C)c1ccc(F)cc1O.
What is the InChIKey of 2-[1-(4-bromo-2-methoxy-6-methylanilino)ethyl]-5-fluorophenol?
The InChIKey is JQLRRNKLSWCYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFNO2/c1-9-6-11(17)7-15(21-3)16(9)19-10(2)13-5-4-12(18)8-14(13)20/h4-8,10,19-20H,1-3H3.
What are the key properties of 2-[1-(4-bromo-2-methoxy-6-methylanilino)ethyl]-5-fluorophenol?
2-[1-(4-bromo-2-methoxy-6-methylanilino)ethyl]-5-fluorophenol 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 2-[1-(4-bromo-2-methoxy-6-methylanilino)ethyl]-5-fluorophenol is sourced from PubChem (CID 63067471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).