4-[1-(3-bromo-4-methoxyanilino)ethyl]-3-fluorophenol

C15H15BrFNO2 — CID 107715209

IUPAC4-[1-(3-bromo-4-methoxyanilino)ethyl]-3-fluorophenol
SMILESCOc1ccc(NC(C)c2ccc(O)cc2F)cc1Br
InChIInChI=1S/C15H15BrFNO2/c1-9(12-5-4-11(19)8-14(12)17)18-10-3-6-15(20-2)13(16)7-10/h3-9,18-19H,1-2H3
InChIKeyQIARJPQZUHRBDO-UHFFFAOYSA-N
MW340.19 g/mol
LogP4.48
Rot. Bonds4

About 4-[1-(3-bromo-4-methoxyanilino)ethyl]-3-fluorophenol

4-[1-(3-bromo-4-methoxyanilino)ethyl]-3-fluorophenol (PubChem CID 107715209) has the molecular formula C15H15BrFNO2 and a molecular weight of 340.19 g/mol. Its IUPAC name is 4-[1-(3-bromo-4-methoxyanilino)ethyl]-3-fluorophenol.

Molecular Properties

Compound Name4-[1-(3-bromo-4-methoxyanilino)ethyl]-3-fluorophenol
PubChem CID107715209
Molecular FormulaC15H15BrFNO2
Molecular Weight340.19 g/mol
Exact Mass339.03
IUPAC Name4-[1-(3-bromo-4-methoxyanilino)ethyl]-3-fluorophenol
SMILESCOc1ccc(NC(C)c2ccc(O)cc2F)cc1Br
InChIInChI=1S/C15H15BrFNO2/c1-9(12-5-4-11(19)8-14(12)17)18-10-3-6-15(20-2)13(16)7-10/h3-9,18-19H,1-2H3
InChIKeyQIARJPQZUHRBDO-UHFFFAOYSA-N
XLogP4.48
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.19
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-[1-(4-bromo-3-methoxyanilino)ethyl]-3-fluorophenol
CID 107715362
4-[1-(4-ethoxy-3-fluoroanilino)ethyl]-3-fluorophenol
CID 107715391
N-[1-(4-bromo-2-fluorophenyl)ethyl]-3-chloro-4-methoxyaniline
CID 82962595
4-[1-(3,4-dichloroanilino)ethyl]-3-fluorophenol
CID 107714548
3-fluoro-4-[1-[3-(hydroxymethyl)anilino]ethyl]phenol
CID 107714824
4-[1-(3,5-dichloroanilino)ethyl]-3-fluorophenol
CID 107714542
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-3-chloro-4-fluoroaniline
CID 43772388
3-fluoro-4-[1-(2,4,5-trifluoroanilino)ethyl]phenol
CID 107715105
2,4-dibromo-N-[1-(4-bromo-2-fluorophenyl)ethyl]-5-methoxyaniline
CID 103411845
4-[1-[[(1S)-1-(2-bromophenyl)ethyl]amino]ethyl]-3-fluorophenol
CID 107715306
3-fluoro-4-[1-(3-methoxy-2,4-dimethylanilino)ethyl]phenol
CID 107714882
3-fluoro-4-methoxyphenol
CID 14661613

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-bromo-4-methoxyanilino)ethyl]-3-fluorophenol?
The IUPAC name of 4-[1-(3-bromo-4-methoxyanilino)ethyl]-3-fluorophenol (CID 107715209) is 4-[1-(3-bromo-4-methoxyanilino)ethyl]-3-fluorophenol.
What is the SMILES notation for 4-[1-(3-bromo-4-methoxyanilino)ethyl]-3-fluorophenol?
The canonical SMILES for 4-[1-(3-bromo-4-methoxyanilino)ethyl]-3-fluorophenol is COc1ccc(NC(C)c2ccc(O)cc2F)cc1Br.
What is the InChIKey of 4-[1-(3-bromo-4-methoxyanilino)ethyl]-3-fluorophenol?
The InChIKey is QIARJPQZUHRBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrFNO2/c1-9(12-5-4-11(19)8-14(12)17)18-10-3-6-15(20-2)13(16)7-10/h3-9,18-19H,1-2H3.
What are the key properties of 4-[1-(3-bromo-4-methoxyanilino)ethyl]-3-fluorophenol?
4-[1-(3-bromo-4-methoxyanilino)ethyl]-3-fluorophenol has a molecular weight of 340.19 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-bromo-4-methoxyanilino)ethyl]-3-fluorophenol is sourced from PubChem (CID 107715209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).