3-fluoro-2-iodo-N-[1-(1-methylimidazol-2-yl)ethyl]aniline

C12H13FIN3 — CID 114258324

IUPAC3-fluoro-2-iodo-N-[1-(1-methylimidazol-2-yl)ethyl]aniline
SMILESCC(Nc1cccc(F)c1I)c1nccn1C
InChIInChI=1S/C12H13FIN3/c1-8(12-15-6-7-17(12)2)16-10-5-3-4-9(13)11(10)14/h3-8,16H,1-2H3
InChIKeyLJXPIRSNKPOASA-UHFFFAOYSA-N
MW345.16 g/mol
LogP3.34
Rot. Bonds3

About 3-fluoro-2-iodo-N-[1-(1-methylimidazol-2-yl)ethyl]aniline

3-fluoro-2-iodo-N-[1-(1-methylimidazol-2-yl)ethyl]aniline (PubChem CID 114258324) has the molecular formula C12H13FIN3 and a molecular weight of 345.16 g/mol. Its IUPAC name is 3-fluoro-2-iodo-N-[1-(1-methylimidazol-2-yl)ethyl]aniline.

Molecular Properties

Compound Name3-fluoro-2-iodo-N-[1-(1-methylimidazol-2-yl)ethyl]aniline
PubChem CID114258324
Molecular FormulaC12H13FIN3
Molecular Weight345.16 g/mol
Exact Mass345.01
IUPAC Name3-fluoro-2-iodo-N-[1-(1-methylimidazol-2-yl)ethyl]aniline
SMILESCC(Nc1cccc(F)c1I)c1nccn1C
InChIInChI=1S/C12H13FIN3/c1-8(12-15-6-7-17(12)2)16-10-5-3-4-9(13)11(10)14/h3-8,16H,1-2H3
InChIKeyLJXPIRSNKPOASA-UHFFFAOYSA-N
XLogP3.34
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.16
LogP ≤ 53.34
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-bromo-2-methyl-N-[1-(1-methylimidazol-2-yl)ethyl]aniline
CID 103936018
2-[1-(2,6-difluorophenyl)ethyl]-1-methylimidazole
CID 70942543
2-fluoro-6-[[(R)-(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]benzonitrile
CID 35784561
3-fluoro-2-iodo-N-pentan-2-ylaniline
CID 130498396
N-[1-(5-ethylthiophen-2-yl)ethyl]-3-fluoro-2-iodoaniline
CID 114258374
(1S)-N-[1-(1-methylimidazol-2-yl)ethyl]-1-(4-methylphenyl)ethanamine
CID 81357198
[(2-chloro-6-fluorophenyl)-(1-methylimidazol-2-yl)methyl]hydrazine
CID 105308170
3-methoxy-4-[1-(1-methylimidazol-2-yl)ethylamino]benzonitrile
CID 104848182
1-[(1R)-1-(2-fluorophenyl)ethyl]-3-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea
CID 36517557
1-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(2-fluorophenyl)urea
CID 41430470
2-methyl-5-[1-(1-methylimidazol-2-yl)ethylamino]phenol
CID 107700835
3-amino-N-[1-(1-methylimidazol-2-yl)ethyl]benzamide
CID 110474410

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-iodo-N-[1-(1-methylimidazol-2-yl)ethyl]aniline?
The IUPAC name of 3-fluoro-2-iodo-N-[1-(1-methylimidazol-2-yl)ethyl]aniline (CID 114258324) is 3-fluoro-2-iodo-N-[1-(1-methylimidazol-2-yl)ethyl]aniline.
What is the SMILES notation for 3-fluoro-2-iodo-N-[1-(1-methylimidazol-2-yl)ethyl]aniline?
The canonical SMILES for 3-fluoro-2-iodo-N-[1-(1-methylimidazol-2-yl)ethyl]aniline is CC(Nc1cccc(F)c1I)c1nccn1C.
What is the InChIKey of 3-fluoro-2-iodo-N-[1-(1-methylimidazol-2-yl)ethyl]aniline?
The InChIKey is LJXPIRSNKPOASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FIN3/c1-8(12-15-6-7-17(12)2)16-10-5-3-4-9(13)11(10)14/h3-8,16H,1-2H3.
What are the key properties of 3-fluoro-2-iodo-N-[1-(1-methylimidazol-2-yl)ethyl]aniline?
3-fluoro-2-iodo-N-[1-(1-methylimidazol-2-yl)ethyl]aniline has a molecular weight of 345.16 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-iodo-N-[1-(1-methylimidazol-2-yl)ethyl]aniline is sourced from PubChem (CID 114258324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).