3-bromo-5-fluoro-N-[(4-methoxyphenyl)methyl]-4-methyl-2-phenylmethoxyaniline

C22H21BrFNO2 — CID 134958190

IUPAC3-bromo-5-fluoro-N-[(4-methoxyphenyl)methyl]-4-methyl-2-phenylmethoxyaniline
SMILESCOc1ccc(CNc2cc(F)c(C)c(Br)c2OCc2ccccc2)cc1
InChIInChI=1S/C22H21BrFNO2/c1-15-19(24)12-20(25-13-16-8-10-18(26-2)11-9-16)22(21(15)23)27-14-17-6-4-3-5-7-17/h3-12,25H,13-14H2,1-2H3
InChIKeyMYSFGFLVAHFDRG-UHFFFAOYSA-N
MW430.32 g/mol
LogP6.10
Rot. Bonds7

About 3-bromo-5-fluoro-N-[(4-methoxyphenyl)methyl]-4-methyl-2-phenylmethoxyaniline

3-bromo-5-fluoro-N-[(4-methoxyphenyl)methyl]-4-methyl-2-phenylmethoxyaniline (PubChem CID 134958190) has the molecular formula C22H21BrFNO2 and a molecular weight of 430.32 g/mol. Its IUPAC name is 3-bromo-5-fluoro-N-[(4-methoxyphenyl)methyl]-4-methyl-2-phenylmethoxyaniline.

Molecular Properties

Compound Name3-bromo-5-fluoro-N-[(4-methoxyphenyl)methyl]-4-methyl-2-phenylmethoxyaniline
PubChem CID134958190
Molecular FormulaC22H21BrFNO2
Molecular Weight430.32 g/mol
Exact Mass429.07
IUPAC Name3-bromo-5-fluoro-N-[(4-methoxyphenyl)methyl]-4-methyl-2-phenylmethoxyaniline
SMILESCOc1ccc(CNc2cc(F)c(C)c(Br)c2OCc2ccccc2)cc1
InChIInChI=1S/C22H21BrFNO2/c1-15-19(24)12-20(25-13-16-8-10-18(26-2)11-9-16)22(21(15)23)27-14-17-6-4-3-5-7-17/h3-12,25H,13-14H2,1-2H3
InChIKeyMYSFGFLVAHFDRG-UHFFFAOYSA-N
XLogP6.10
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.32
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-bromo-5-fluoro-N-[(4-methoxyphenyl)methyl]-4-methyl-2-phenylmethoxyaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-fluoro-N-[(4-methoxyphenyl)methyl]-4-methyl-2-phenylmethoxyaniline?
The IUPAC name of 3-bromo-5-fluoro-N-[(4-methoxyphenyl)methyl]-4-methyl-2-phenylmethoxyaniline (CID 134958190) is 3-bromo-5-fluoro-N-[(4-methoxyphenyl)methyl]-4-methyl-2-phenylmethoxyaniline.
What is the SMILES notation for 3-bromo-5-fluoro-N-[(4-methoxyphenyl)methyl]-4-methyl-2-phenylmethoxyaniline?
The canonical SMILES for 3-bromo-5-fluoro-N-[(4-methoxyphenyl)methyl]-4-methyl-2-phenylmethoxyaniline is COc1ccc(CNc2cc(F)c(C)c(Br)c2OCc2ccccc2)cc1.
What is the InChIKey of 3-bromo-5-fluoro-N-[(4-methoxyphenyl)methyl]-4-methyl-2-phenylmethoxyaniline?
The InChIKey is MYSFGFLVAHFDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrFNO2/c1-15-19(24)12-20(25-13-16-8-10-18(26-2)11-9-16)22(21(15)23)27-14-17-6-4-3-5-7-17/h3-12,25H,13-14H2,1-2H3.
What are the key properties of 3-bromo-5-fluoro-N-[(4-methoxyphenyl)methyl]-4-methyl-2-phenylmethoxyaniline?
3-bromo-5-fluoro-N-[(4-methoxyphenyl)methyl]-4-methyl-2-phenylmethoxyaniline has a molecular weight of 430.32 g/mol, XLogP of 6.10, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-fluoro-N-[(4-methoxyphenyl)methyl]-4-methyl-2-phenylmethoxyaniline is sourced from PubChem (CID 134958190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).