N-[[3,5-dibromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-2,4-dimethylaniline

C22H20Br2FNO — CID 126118815

IUPACN-[[3,5-dibromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-2,4-dimethylaniline
SMILESCc1ccc(NCc2cc(Br)cc(Br)c2OCc2ccc(F)cc2)c(C)c1
InChIInChI=1S/C22H20Br2FNO/c1-14-3-8-21(15(2)9-14)26-12-17-10-18(23)11-20(24)22(17)27-13-16-4-6-19(25)7-5-16/h3-11,26H,12-13H2,1-2H3
InChIKeyDBXRNLDDKMEOII-UHFFFAOYSA-N
MW493.21 g/mol
LogP7.16
Rot. Bonds6

About N-[[3,5-dibromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-2,4-dimethylaniline

N-[[3,5-dibromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-2,4-dimethylaniline (PubChem CID 126118815) has the molecular formula C22H20Br2FNO and a molecular weight of 493.21 g/mol. Its IUPAC name is N-[[3,5-dibromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-2,4-dimethylaniline.

Molecular Properties

Compound NameN-[[3,5-dibromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-2,4-dimethylaniline
PubChem CID126118815
Molecular FormulaC22H20Br2FNO
Molecular Weight493.21 g/mol
Exact Mass490.99
IUPAC NameN-[[3,5-dibromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-2,4-dimethylaniline
SMILESCc1ccc(NCc2cc(Br)cc(Br)c2OCc2ccc(F)cc2)c(C)c1
InChIInChI=1S/C22H20Br2FNO/c1-14-3-8-21(15(2)9-14)26-12-17-10-18(23)11-20(24)22(17)27-13-16-4-6-19(25)7-5-16/h3-11,26H,12-13H2,1-2H3
InChIKeyDBXRNLDDKMEOII-UHFFFAOYSA-N
XLogP7.16
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.21
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[3,5-dibromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-2,5-dimethylaniline
CID 126127146
N-[[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]aniline
CID 126123365
N-[[3,5-dibromo-2-[(3-chlorophenyl)methoxy]phenyl]methyl]-2,5-dimethylaniline
CID 126142554
N-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methyl]-2,4-dimethylaniline
CID 126120045
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-5-fluoro-2-methylaniline
CID 43764075
N-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-2,3-dimethylaniline
CID 126124844
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2-methylaniline
CID 43766092
2-chloro-N-[(3,5-dibromo-2-methoxyphenyl)methyl]-4-methylaniline
CID 43772623
[5-bromo-2-[(4-fluorophenyl)methoxy]-3-methylphenyl]methanol
CID 112621009
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,4-dimethylaniline
CID 126128067
N-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-2,4-dimethylaniline
CID 126123799
N-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methyl]-2,5-dimethylaniline
CID 126140521

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-dibromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-2,4-dimethylaniline?
The IUPAC name of N-[[3,5-dibromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-2,4-dimethylaniline (CID 126118815) is N-[[3,5-dibromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-2,4-dimethylaniline.
What is the SMILES notation for N-[[3,5-dibromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-2,4-dimethylaniline?
The canonical SMILES for N-[[3,5-dibromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-2,4-dimethylaniline is Cc1ccc(NCc2cc(Br)cc(Br)c2OCc2ccc(F)cc2)c(C)c1.
What is the InChIKey of N-[[3,5-dibromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-2,4-dimethylaniline?
The InChIKey is DBXRNLDDKMEOII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Br2FNO/c1-14-3-8-21(15(2)9-14)26-12-17-10-18(23)11-20(24)22(17)27-13-16-4-6-19(25)7-5-16/h3-11,26H,12-13H2,1-2H3.
What are the key properties of N-[[3,5-dibromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-2,4-dimethylaniline?
N-[[3,5-dibromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-2,4-dimethylaniline has a molecular weight of 493.21 g/mol, XLogP of 7.16, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-dibromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-2,4-dimethylaniline is sourced from PubChem (CID 126118815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).