3-chloro-N-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methyl]aniline

C22H20ClFINO2 — CID 126374039

IUPAC3-chloro-N-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methyl]aniline
SMILESCCOc1cc(CNc2cccc(Cl)c2)cc(I)c1OCc1ccccc1F
InChIInChI=1S/C22H20ClFINO2/c1-2-27-21-11-15(13-26-18-8-5-7-17(23)12-18)10-20(25)22(21)28-14-16-6-3-4-9-19(16)24/h3-12,26H,2,13-14H2,1H3
InChIKeyMJGGQWKQBQMHTC-UHFFFAOYSA-N
MW511.76 g/mol
LogP6.67
Rot. Bonds8

About 3-chloro-N-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methyl]aniline

3-chloro-N-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methyl]aniline (PubChem CID 126374039) has the molecular formula C22H20ClFINO2 and a molecular weight of 511.76 g/mol. Its IUPAC name is 3-chloro-N-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methyl]aniline.

Molecular Properties

Compound Name3-chloro-N-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methyl]aniline
PubChem CID126374039
Molecular FormulaC22H20ClFINO2
Molecular Weight511.76 g/mol
Exact Mass511.02
IUPAC Name3-chloro-N-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methyl]aniline
SMILESCCOc1cc(CNc2cccc(Cl)c2)cc(I)c1OCc1ccccc1F
InChIInChI=1S/C22H20ClFINO2/c1-2-27-21-11-15(13-26-18-8-5-7-17(23)12-18)10-20(25)22(21)28-14-16-6-3-4-9-19(16)24/h3-12,26H,2,13-14H2,1H3
InChIKeyMJGGQWKQBQMHTC-UHFFFAOYSA-N
XLogP6.67
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.76
LogP ≤ 56.67
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-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]aniline
CID 126373585
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]-3-methylaniline
CID 126127015
N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]aniline
CID 126125775
3-chloro-N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]aniline
CID 5190923
3,4-dichloro-N-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]aniline
CID 126204732
3-chloro-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]aniline
CID 126374154
3-chloro-N-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-4-methylaniline
CID 126121690
3-chloro-N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]aniline
CID 4555271
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-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]-2-methylaniline
CID 126127342
N-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-3-chloroaniline
CID 126373473

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methyl]aniline?
The IUPAC name of 3-chloro-N-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methyl]aniline (CID 126374039) is 3-chloro-N-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methyl]aniline.
What is the SMILES notation for 3-chloro-N-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methyl]aniline?
The canonical SMILES for 3-chloro-N-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methyl]aniline is CCOc1cc(CNc2cccc(Cl)c2)cc(I)c1OCc1ccccc1F.
What is the InChIKey of 3-chloro-N-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methyl]aniline?
The InChIKey is MJGGQWKQBQMHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFINO2/c1-2-27-21-11-15(13-26-18-8-5-7-17(23)12-18)10-20(25)22(21)28-14-16-6-3-4-9-19(16)24/h3-12,26H,2,13-14H2,1H3.
What are the key properties of 3-chloro-N-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methyl]aniline?
3-chloro-N-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methyl]aniline has a molecular weight of 511.76 g/mol, XLogP of 6.67, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methyl]aniline is sourced from PubChem (CID 126374039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).