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

C15H14ClFINO — CID 43788791

IUPAC2-chloro-N-[1-(2-fluoro-4-methoxyphenyl)ethyl]-4-iodoaniline
SMILESCOc1ccc(C(C)Nc2ccc(I)cc2Cl)c(F)c1
InChIInChI=1S/C15H14ClFINO/c1-9(12-5-4-11(20-2)8-14(12)17)19-15-6-3-10(18)7-13(15)16/h3-9,19H,1-2H3
InChIKeyHWEPXCJLPSFWPT-UHFFFAOYSA-N
MW405.64 g/mol
LogP5.27
Rot. Bonds4

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

2-chloro-N-[1-(2-fluoro-4-methoxyphenyl)ethyl]-4-iodoaniline (PubChem CID 43788791) has the molecular formula C15H14ClFINO and a molecular weight of 405.64 g/mol. Its IUPAC name is 2-chloro-N-[1-(2-fluoro-4-methoxyphenyl)ethyl]-4-iodoaniline.

Molecular Properties

Compound Name2-chloro-N-[1-(2-fluoro-4-methoxyphenyl)ethyl]-4-iodoaniline
PubChem CID43788791
Molecular FormulaC15H14ClFINO
Molecular Weight405.64 g/mol
Exact Mass404.98
IUPAC Name2-chloro-N-[1-(2-fluoro-4-methoxyphenyl)ethyl]-4-iodoaniline
SMILESCOc1ccc(C(C)Nc2ccc(I)cc2Cl)c(F)c1
InChIInChI=1S/C15H14ClFINO/c1-9(12-5-4-11(20-2)8-14(12)17)19-15-6-3-10(18)7-13(15)16/h3-9,19H,1-2H3
InChIKeyHWEPXCJLPSFWPT-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-[1-(2-chloro-4-iodoanilino)ethyl]-5-methoxyphenol
CID 43733549
4-bromo-2,3-dichloro-N-[1-(2-fluoro-4-methoxyphenyl)ethyl]aniline
CID 107787865
2,4-dichloro-N-[1-(2,4-dimethoxyphenyl)ethyl]aniline
CID 43093470
2,3-difluoro-N-[1-(2-fluoro-4-methoxyphenyl)ethyl]aniline
CID 61074846
2-chloro-N-[1-(4-chloro-3-fluorophenyl)ethyl]-4-iodoaniline
CID 83069214
2-ethyl-N-[1-(2-fluoro-4-methoxyphenyl)ethyl]aniline
CID 43764537
2-chloro-4-iodo-N-[1-(4-iodophenyl)ethyl]aniline
CID 43788776
2-[1-(4-bromo-2-chloroanilino)ethyl]-5-methoxyphenol
CID 43168127
1-(2-fluoro-4-methoxyphenyl)-1-(4-iodophenyl)-N-methylmethanamine
CID 43561417
4-chloro-N-[1-(2,5-dimethoxyphenyl)ethyl]-2-iodoaniline
CID 107632180
N-[1-(4-bromo-2-fluorophenyl)ethyl]-2-chloro-4-methylaniline
CID 82963042
2-chloro-N-[1-(2,4-dimethoxyphenyl)ethyl]aniline
CID 43194738

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-(2-fluoro-4-methoxyphenyl)ethyl]-4-iodoaniline?
The IUPAC name of 2-chloro-N-[1-(2-fluoro-4-methoxyphenyl)ethyl]-4-iodoaniline (CID 43788791) is 2-chloro-N-[1-(2-fluoro-4-methoxyphenyl)ethyl]-4-iodoaniline.
What is the SMILES notation for 2-chloro-N-[1-(2-fluoro-4-methoxyphenyl)ethyl]-4-iodoaniline?
The canonical SMILES for 2-chloro-N-[1-(2-fluoro-4-methoxyphenyl)ethyl]-4-iodoaniline is COc1ccc(C(C)Nc2ccc(I)cc2Cl)c(F)c1.
What is the InChIKey of 2-chloro-N-[1-(2-fluoro-4-methoxyphenyl)ethyl]-4-iodoaniline?
The InChIKey is HWEPXCJLPSFWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFINO/c1-9(12-5-4-11(20-2)8-14(12)17)19-15-6-3-10(18)7-13(15)16/h3-9,19H,1-2H3.
What are the key properties of 2-chloro-N-[1-(2-fluoro-4-methoxyphenyl)ethyl]-4-iodoaniline?
2-chloro-N-[1-(2-fluoro-4-methoxyphenyl)ethyl]-4-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 2-chloro-N-[1-(2-fluoro-4-methoxyphenyl)ethyl]-4-iodoaniline is sourced from PubChem (CID 43788791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).