N-[[6-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-fluoroaniline

C21H17BrCl2FNO2 — CID 66543744

IUPACN-[[6-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-fluoroaniline
SMILESCOc1ccc(Br)c(CNc2ccc(F)cc2)c1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H17BrCl2FNO2/c1-27-20-9-7-17(22)16(11-26-15-5-3-14(25)4-6-15)21(20)28-12-13-2-8-18(23)19(24)10-13/h2-10,26H,11-12H2,1H3
InChIKeyXHLRGQOKBZZPLN-UHFFFAOYSA-N
MW485.18 g/mol
LogP7.09
Rot. Bonds7

About N-[[6-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-fluoroaniline

N-[[6-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-fluoroaniline (PubChem CID 66543744) has the molecular formula C21H17BrCl2FNO2 and a molecular weight of 485.18 g/mol. Its IUPAC name is N-[[6-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-fluoroaniline.

Molecular Properties

Compound NameN-[[6-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-fluoroaniline
PubChem CID66543744
Molecular FormulaC21H17BrCl2FNO2
Molecular Weight485.18 g/mol
Exact Mass482.98
IUPAC NameN-[[6-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-fluoroaniline
SMILESCOc1ccc(Br)c(CNc2ccc(F)cc2)c1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H17BrCl2FNO2/c1-27-20-9-7-17(22)16(11-26-15-5-3-14(25)4-6-15)21(20)28-12-13-2-8-18(23)19(24)10-13/h2-10,26H,11-12H2,1H3
InChIKeyXHLRGQOKBZZPLN-UHFFFAOYSA-N
XLogP7.09
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.18
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[6-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]propan-1-ol
CID 66537016
N-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-methoxyaniline
CID 66543394
N-[[6-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]pentan-1-amine
CID 66536990
N-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-4-chloroaniline
CID 66543149
N-[[6-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(2-methoxyphenyl)ethanamine
CID 66536962
N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3,4-dimethylaniline
CID 66544149
N-[[6-bromo-2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine
CID 66536874
5-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid
CID 66543949
N-[[6-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-propyltetrazol-5-amine
CID 66543501
N-[[6-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-pyridin-3-ylmethanamine
CID 66536958
N-[4-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]phenyl]acetamide
CID 66543586
N-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-3,5-dichloroaniline
CID 66543309

Frequently Asked Questions

What is the IUPAC name of N-[[6-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-fluoroaniline?
The IUPAC name of N-[[6-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-fluoroaniline (CID 66543744) is N-[[6-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-fluoroaniline.
What is the SMILES notation for N-[[6-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-fluoroaniline?
The canonical SMILES for N-[[6-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-fluoroaniline is COc1ccc(Br)c(CNc2ccc(F)cc2)c1OCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[[6-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-fluoroaniline?
The InChIKey is XHLRGQOKBZZPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrCl2FNO2/c1-27-20-9-7-17(22)16(11-26-15-5-3-14(25)4-6-15)21(20)28-12-13-2-8-18(23)19(24)10-13/h2-10,26H,11-12H2,1H3.
What are the key properties of N-[[6-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-fluoroaniline?
N-[[6-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-fluoroaniline has a molecular weight of 485.18 g/mol, XLogP of 7.09, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-fluoroaniline is sourced from PubChem (CID 66543744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).