4-chloro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-2-iodoaniline

C15H14ClFINO — CID 107632142

IUPAC4-chloro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-2-iodoaniline
SMILESCOc1cc(C(C)Nc2ccc(Cl)cc2I)ccc1F
InChIInChI=1S/C15H14ClFINO/c1-9(10-3-5-12(17)15(7-10)20-2)19-14-6-4-11(16)8-13(14)18/h3-9,19H,1-2H3
InChIKeyZHZYUGYCKHPFMO-UHFFFAOYSA-N
MW405.64 g/mol
LogP5.27
Rot. Bonds4

About 4-chloro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-2-iodoaniline

4-chloro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-2-iodoaniline (PubChem CID 107632142) has the molecular formula C15H14ClFINO and a molecular weight of 405.64 g/mol. Its IUPAC name is 4-chloro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-2-iodoaniline.

Molecular Properties

Compound Name4-chloro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-2-iodoaniline
PubChem CID107632142
Molecular FormulaC15H14ClFINO
Molecular Weight405.64 g/mol
Exact Mass404.98
IUPAC Name4-chloro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-2-iodoaniline
SMILESCOc1cc(C(C)Nc2ccc(Cl)cc2I)ccc1F
InChIInChI=1S/C15H14ClFINO/c1-9(10-3-5-12(17)15(7-10)20-2)19-14-6-4-11(16)8-13(14)18/h3-9,19H,1-2H3
InChIKeyZHZYUGYCKHPFMO-UHFFFAOYSA-N
XLogP5.27
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.64
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-chloro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]aniline
CID 83075597
5-chloro-N-[1-(3,4-difluorophenyl)ethyl]-2-methoxyaniline
CID 43110360
N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-2-methoxy-4-methylaniline
CID 83058583
4-chloro-N-[1-(3-fluorophenyl)ethyl]-2-iodoaniline
CID 107632466
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-chloro-2-fluoroaniline
CID 43785070
2-chloro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-5-methoxyaniline
CID 83058858
4-[1-(4-fluoro-2-iodoanilino)ethyl]-2-methoxyphenol
CID 79768643
4-chloro-N-[1-(2,5-dimethoxyphenyl)ethyl]-2-iodoaniline
CID 107632180
4-chloro-N-[1-(4-ethylphenyl)ethyl]-2-iodoaniline
CID 107632037
N-[1-(3-chloro-4-fluorophenyl)ethyl]-4-fluoro-2-methoxyaniline
CID 61221357
3,4,5-trifluoro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]aniline
CID 83058996
N-[1-(4-chlorophenyl)ethyl]-4-fluoro-3-methoxyaniline
CID 114837677

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-2-iodoaniline?
The IUPAC name of 4-chloro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-2-iodoaniline (CID 107632142) is 4-chloro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-2-iodoaniline.
What is the SMILES notation for 4-chloro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-2-iodoaniline?
The canonical SMILES for 4-chloro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-2-iodoaniline is COc1cc(C(C)Nc2ccc(Cl)cc2I)ccc1F.
What is the InChIKey of 4-chloro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-2-iodoaniline?
The InChIKey is ZHZYUGYCKHPFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFINO/c1-9(10-3-5-12(17)15(7-10)20-2)19-14-6-4-11(16)8-13(14)18/h3-9,19H,1-2H3.
What are the key properties of 4-chloro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-2-iodoaniline?
4-chloro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-2-iodoaniline has a molecular weight of 405.64 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-2-iodoaniline is sourced from PubChem (CID 107632142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).