4-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2,6-dichlorophenol

C21H17BrCl2FNO3 — CID 66545022

IUPAC4-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2,6-dichlorophenol
SMILESCOc1cc(CNc2cc(Cl)c(O)c(Cl)c2)c(Br)cc1OCc1ccc(F)cc1
InChIInChI=1S/C21H17BrCl2FNO3/c1-28-19-6-13(10-26-15-7-17(23)21(27)18(24)8-15)16(22)9-20(19)29-11-12-2-4-14(25)5-3-12/h2-9,26-27H,10-11H2,1H3
InChIKeyLCBKGIYAXBQFBE-UHFFFAOYSA-N
MW501.18 g/mol
LogP6.80
Rot. Bonds7

About 4-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2,6-dichlorophenol

4-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2,6-dichlorophenol (PubChem CID 66545022) has the molecular formula C21H17BrCl2FNO3 and a molecular weight of 501.18 g/mol. Its IUPAC name is 4-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2,6-dichlorophenol.

Molecular Properties

Compound Name4-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2,6-dichlorophenol
PubChem CID66545022
Molecular FormulaC21H17BrCl2FNO3
Molecular Weight501.18 g/mol
Exact Mass498.98
IUPAC Name4-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2,6-dichlorophenol
SMILESCOc1cc(CNc2cc(Cl)c(O)c(Cl)c2)c(Br)cc1OCc1ccc(F)cc1
InChIInChI=1S/C21H17BrCl2FNO3/c1-28-19-6-13(10-26-15-7-17(23)21(27)18(24)8-15)16(22)9-20(19)29-11-12-2-4-14(25)5-3-12/h2-9,26-27H,10-11H2,1H3
InChIKeyLCBKGIYAXBQFBE-UHFFFAOYSA-N
XLogP6.80
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.18
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

4-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2,6-dichlorophenol
CID 66545053
N-[4-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]phenyl]-2-methylpropanamide
CID 66544865
N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(4-fluorophenyl)ethanamine
CID 66534407
N-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-chloroaniline
CID 66544478
4-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid
CID 66544482
2-[5-bromo-4-[(3,5-dichloro-4-hydroxyanilino)methyl]-2-methoxyphenoxy]-N-tert-butylacetamide
CID 66544559
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,4-dimethylaniline
CID 66543083
2-[5-bromo-4-[(3,5-dichloro-4-hydroxyanilino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66542946
5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-2-chlorobenzoic acid
CID 66544697
2,6-dichloro-4-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]phenol
CID 66540222
N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,4-dichloroaniline
CID 66543369
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3,5-difluoroaniline
CID 43425592

Frequently Asked Questions

What is the IUPAC name of 4-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2,6-dichlorophenol?
The IUPAC name of 4-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2,6-dichlorophenol (CID 66545022) is 4-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2,6-dichlorophenol.
What is the SMILES notation for 4-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2,6-dichlorophenol?
The canonical SMILES for 4-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2,6-dichlorophenol is COc1cc(CNc2cc(Cl)c(O)c(Cl)c2)c(Br)cc1OCc1ccc(F)cc1.
What is the InChIKey of 4-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2,6-dichlorophenol?
The InChIKey is LCBKGIYAXBQFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrCl2FNO3/c1-28-19-6-13(10-26-15-7-17(23)21(27)18(24)8-15)16(22)9-20(19)29-11-12-2-4-14(25)5-3-12/h2-9,26-27H,10-11H2,1H3.
What are the key properties of 4-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2,6-dichlorophenol?
4-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2,6-dichlorophenol has a molecular weight of 501.18 g/mol, XLogP of 6.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2,6-dichlorophenol is sourced from PubChem (CID 66545022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).