N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloro-4-fluoroaniline

C21H16BrCl2F2NO2 — CID 66542973

IUPACN-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloro-4-fluoroaniline
SMILESCOc1cc(CNc2ccc(F)c(Cl)c2)c(Br)cc1OCc1c(F)cccc1Cl
InChIInChI=1S/C21H16BrCl2F2NO2/c1-28-20-7-12(10-27-13-5-6-19(26)17(24)8-13)15(22)9-21(20)29-11-14-16(23)3-2-4-18(14)25/h2-9,27H,10-11H2,1H3
InChIKeyCIZQMUSLDKJVFB-UHFFFAOYSA-N
MW503.17 g/mol
LogP7.23
Rot. Bonds7

About N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloro-4-fluoroaniline

N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloro-4-fluoroaniline (PubChem CID 66542973) has the molecular formula C21H16BrCl2F2NO2 and a molecular weight of 503.17 g/mol. Its IUPAC name is N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloro-4-fluoroaniline.

Molecular Properties

Compound NameN-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloro-4-fluoroaniline
PubChem CID66542973
Molecular FormulaC21H16BrCl2F2NO2
Molecular Weight503.17 g/mol
Exact Mass500.97
IUPAC NameN-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloro-4-fluoroaniline
SMILESCOc1cc(CNc2ccc(F)c(Cl)c2)c(Br)cc1OCc1c(F)cccc1Cl
InChIInChI=1S/C21H16BrCl2F2NO2/c1-28-20-7-12(10-27-13-5-6-19(26)17(24)8-13)15(22)9-21(20)29-11-14-16(23)3-2-4-18(14)25/h2-9,27H,10-11H2,1H3
InChIKeyCIZQMUSLDKJVFB-UHFFFAOYSA-N
XLogP7.23
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.17
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-chloroaniline
CID 66541264
N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dichloroaniline
CID 66542887
2,6-dichloro-4-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]phenol
CID 66540222
N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloro-4-piperidin-1-ylaniline
CID 66543276
N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,4-dichloroaniline
CID 66543369
N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloro-4-morpholin-4-ylaniline
CID 66542853
4-chloro-N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]aniline
CID 66540824
N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-fluoroaniline
CID 66540399
N-[4-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]phenyl]-2-methylpropanamide
CID 66543005
4-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione
CID 66542935
N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine
CID 66535295
N-[[2-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3-chloro-4-fluoroaniline
CID 66541537

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloro-4-fluoroaniline?
The IUPAC name of N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloro-4-fluoroaniline (CID 66542973) is N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloro-4-fluoroaniline.
What is the SMILES notation for N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloro-4-fluoroaniline?
The canonical SMILES for N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloro-4-fluoroaniline is COc1cc(CNc2ccc(F)c(Cl)c2)c(Br)cc1OCc1c(F)cccc1Cl.
What is the InChIKey of N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloro-4-fluoroaniline?
The InChIKey is CIZQMUSLDKJVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrCl2F2NO2/c1-28-20-7-12(10-27-13-5-6-19(26)17(24)8-13)15(22)9-21(20)29-11-14-16(23)3-2-4-18(14)25/h2-9,27H,10-11H2,1H3.
What are the key properties of N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloro-4-fluoroaniline?
N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloro-4-fluoroaniline has a molecular weight of 503.17 g/mol, XLogP of 7.23, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloro-4-fluoroaniline is sourced from PubChem (CID 66542973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).