4-bromo-N-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]aniline

C21H18BrFINO2 — CID 126211950

IUPAC4-bromo-N-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]aniline
SMILESCOc1cc(CNc2ccc(Br)cc2)cc(I)c1OCc1ccccc1F
InChIInChI=1S/C21H18BrFINO2/c1-26-20-11-14(12-25-17-8-6-16(22)7-9-17)10-19(24)21(20)27-13-15-4-2-3-5-18(15)23/h2-11,25H,12-13H2,1H3
InChIKeyJSKSTVRKTJHVHK-UHFFFAOYSA-N
MW542.19 g/mol
LogP6.39
Rot. Bonds7

About 4-bromo-N-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]aniline

4-bromo-N-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]aniline (PubChem CID 126211950) has the molecular formula C21H18BrFINO2 and a molecular weight of 542.19 g/mol. Its IUPAC name is 4-bromo-N-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]aniline.

Molecular Properties

Compound Name4-bromo-N-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]aniline
PubChem CID126211950
Molecular FormulaC21H18BrFINO2
Molecular Weight542.19 g/mol
Exact Mass540.95
IUPAC Name4-bromo-N-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]aniline
SMILESCOc1cc(CNc2ccc(Br)cc2)cc(I)c1OCc1ccccc1F
InChIInChI=1S/C21H18BrFINO2/c1-26-20-11-14(12-25-17-8-6-16(22)7-9-17)10-19(24)21(20)27-13-15-4-2-3-5-18(15)23/h2-11,25H,12-13H2,1H3
InChIKeyJSKSTVRKTJHVHK-UHFFFAOYSA-N
XLogP6.39
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.19
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-4-methylaniline
CID 126116456
3,4-dichloro-N-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]aniline
CID 126204732
3-chloro-N-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-4-methylaniline
CID 126121690
N-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-3-chloroaniline
CID 126373473
3-chloro-N-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methyl]aniline
CID 126374039
4-bromo-N-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methyl]aniline
CID 126213328
N-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-3-methylaniline
CID 126117400
N-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]aniline
CID 126122095
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-ethylaniline
CID 126117467
3-chloro-N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]aniline
CID 5190923
N-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-methoxyaniline;hydrochloride
CID 163326279
4-chloro-N-[(4-ethoxy-3-iodo-5-methoxyphenyl)methyl]aniline
CID 126183519

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]aniline?
The IUPAC name of 4-bromo-N-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]aniline (CID 126211950) is 4-bromo-N-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]aniline.
What is the SMILES notation for 4-bromo-N-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]aniline?
The canonical SMILES for 4-bromo-N-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]aniline is COc1cc(CNc2ccc(Br)cc2)cc(I)c1OCc1ccccc1F.
What is the InChIKey of 4-bromo-N-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]aniline?
The InChIKey is JSKSTVRKTJHVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrFINO2/c1-26-20-11-14(12-25-17-8-6-16(22)7-9-17)10-19(24)21(20)27-13-15-4-2-3-5-18(15)23/h2-11,25H,12-13H2,1H3.
What are the key properties of 4-bromo-N-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]aniline?
4-bromo-N-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]aniline has a molecular weight of 542.19 g/mol, XLogP of 6.39, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]aniline is sourced from PubChem (CID 126211950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).