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

C21H17Cl2FINO2 — CID 126204732

IUPAC3,4-dichloro-N-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]aniline
SMILESCOc1cc(CNc2ccc(Cl)c(Cl)c2)cc(I)c1OCc1ccccc1F
InChIInChI=1S/C21H17Cl2FINO2/c1-27-20-9-13(11-26-15-6-7-16(22)17(23)10-15)8-19(25)21(20)28-12-14-4-2-3-5-18(14)24/h2-10,26H,11-12H2,1H3
InChIKeyBKZVVNYLZVCKSN-UHFFFAOYSA-N
MW532.18 g/mol
LogP6.94
Rot. Bonds7

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

3,4-dichloro-N-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]aniline (PubChem CID 126204732) has the molecular formula C21H17Cl2FINO2 and a molecular weight of 532.18 g/mol. Its IUPAC name is 3,4-dichloro-N-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]aniline.

Molecular Properties

Compound Name3,4-dichloro-N-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]aniline
PubChem CID126204732
Molecular FormulaC21H17Cl2FINO2
Molecular Weight532.18 g/mol
Exact Mass530.97
IUPAC Name3,4-dichloro-N-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]aniline
SMILESCOc1cc(CNc2ccc(Cl)c(Cl)c2)cc(I)c1OCc1ccccc1F
InChIInChI=1S/C21H17Cl2FINO2/c1-27-20-9-13(11-26-15-6-7-16(22)17(23)10-15)8-19(25)21(20)28-12-14-4-2-3-5-18(14)24/h2-10,26H,11-12H2,1H3
InChIKeyBKZVVNYLZVCKSN-UHFFFAOYSA-N
XLogP6.94
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.18
LogP ≤ 56.94
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

3-chloro-N-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-4-methylaniline
CID 126121690
N-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-4-methylaniline
CID 126116456
4-bromo-N-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]aniline
CID 126211950
3-chloro-N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]aniline
CID 5190923
3-chloro-N-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methyl]aniline
CID 126374039
3,4-dichloro-N-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methyl]aniline
CID 126205139
N-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-3-methylaniline
CID 126117400
3-chloro-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]aniline
CID 126374154
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
N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylmethanamine;hydrochloride
CID 17288950
3,4-dichloro-N-[[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]methyl]aniline
CID 126205943

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]aniline?
The IUPAC name of 3,4-dichloro-N-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]aniline (CID 126204732) is 3,4-dichloro-N-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]aniline.
What is the SMILES notation for 3,4-dichloro-N-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]aniline?
The canonical SMILES for 3,4-dichloro-N-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]aniline is COc1cc(CNc2ccc(Cl)c(Cl)c2)cc(I)c1OCc1ccccc1F.
What is the InChIKey of 3,4-dichloro-N-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]aniline?
The InChIKey is BKZVVNYLZVCKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2FINO2/c1-27-20-9-13(11-26-15-6-7-16(22)17(23)10-15)8-19(25)21(20)28-12-14-4-2-3-5-18(14)24/h2-10,26H,11-12H2,1H3.
What are the key properties of 3,4-dichloro-N-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]aniline?
3,4-dichloro-N-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]aniline has a molecular weight of 532.18 g/mol, XLogP of 6.94, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]aniline is sourced from PubChem (CID 126204732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).