N-[[2-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3-chloro-4-fluoroaniline

C23H22BrClFNO2 — CID 66541537

IUPACN-[[2-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3-chloro-4-fluoroaniline
SMILESCCOc1cc(CNc2ccc(F)c(Cl)c2)c(Br)cc1OCc1ccccc1C
InChIInChI=1S/C23H22BrClFNO2/c1-3-28-22-10-17(13-27-18-8-9-21(26)20(25)11-18)19(24)12-23(22)29-14-16-7-5-4-6-15(16)2/h4-12,27H,3,13-14H2,1-2H3
InChIKeyLLVOBCVCQZACPN-UHFFFAOYSA-N
MW478.79 g/mol
LogP7.14
Rot. Bonds8

About N-[[2-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3-chloro-4-fluoroaniline

N-[[2-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3-chloro-4-fluoroaniline (PubChem CID 66541537) has the molecular formula C23H22BrClFNO2 and a molecular weight of 478.79 g/mol. Its IUPAC name is N-[[2-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3-chloro-4-fluoroaniline.

Molecular Properties

Compound NameN-[[2-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3-chloro-4-fluoroaniline
PubChem CID66541537
Molecular FormulaC23H22BrClFNO2
Molecular Weight478.79 g/mol
Exact Mass477.05
IUPAC NameN-[[2-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3-chloro-4-fluoroaniline
SMILESCCOc1cc(CNc2ccc(F)c(Cl)c2)c(Br)cc1OCc1ccccc1C
InChIInChI=1S/C23H22BrClFNO2/c1-3-28-22-10-17(13-27-18-8-9-21(26)20(25)11-18)19(24)12-23(22)29-14-16-7-5-4-6-15(16)2/h4-12,27H,3,13-14H2,1-2H3
InChIKeyLLVOBCVCQZACPN-UHFFFAOYSA-N
XLogP7.14
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.79
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-chloroaniline
CID 66541868
N-[[2-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-2,4-dichloroaniline
CID 66541538
N-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3-chloro-4-methylaniline
CID 66543232
N-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3-chloro-4-methoxyaniline
CID 66545038
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-methylaniline
CID 66542051
N-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-4-methylaniline
CID 66540779
N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-chloroaniline
CID 66541264
3-chloro-N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-fluoroaniline
CID 66540683
4-chloro-N-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]aniline
CID 66542531
4-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-2-chlorobenzoic acid
CID 66542133
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-methoxyaniline
CID 66542093
N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloro-4-fluoroaniline
CID 66542973

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3-chloro-4-fluoroaniline?
The IUPAC name of N-[[2-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3-chloro-4-fluoroaniline (CID 66541537) is N-[[2-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3-chloro-4-fluoroaniline.
What is the SMILES notation for N-[[2-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3-chloro-4-fluoroaniline?
The canonical SMILES for N-[[2-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3-chloro-4-fluoroaniline is CCOc1cc(CNc2ccc(F)c(Cl)c2)c(Br)cc1OCc1ccccc1C.
What is the InChIKey of N-[[2-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3-chloro-4-fluoroaniline?
The InChIKey is LLVOBCVCQZACPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrClFNO2/c1-3-28-22-10-17(13-27-18-8-9-21(26)20(25)11-18)19(24)12-23(22)29-14-16-7-5-4-6-15(16)2/h4-12,27H,3,13-14H2,1-2H3.
What are the key properties of N-[[2-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3-chloro-4-fluoroaniline?
N-[[2-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3-chloro-4-fluoroaniline has a molecular weight of 478.79 g/mol, XLogP of 7.14, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3-chloro-4-fluoroaniline is sourced from PubChem (CID 66541537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).