3-fluoro-4-[2-(2-methylimidazol-1-yl)ethoxy]aniline

C12H14FN3O — CID 54961547

IUPAC3-fluoro-4-[2-(2-methylimidazol-1-yl)ethoxy]aniline
SMILESCc1nccn1CCOc1ccc(N)cc1F
InChIInChI=1S/C12H14FN3O/c1-9-15-4-5-16(9)6-7-17-12-3-2-10(14)8-11(12)13/h2-5,8H,6-7,14H2,1H3
InChIKeyWWGLCURHBPLDMH-UHFFFAOYSA-N
MW235.26 g/mol
LogP1.99
Rot. Bonds4

About 3-fluoro-4-[2-(2-methylimidazol-1-yl)ethoxy]aniline

3-fluoro-4-[2-(2-methylimidazol-1-yl)ethoxy]aniline (PubChem CID 54961547) has the molecular formula C12H14FN3O and a molecular weight of 235.26 g/mol. Its IUPAC name is 3-fluoro-4-[2-(2-methylimidazol-1-yl)ethoxy]aniline.

Molecular Properties

Compound Name3-fluoro-4-[2-(2-methylimidazol-1-yl)ethoxy]aniline
PubChem CID54961547
Molecular FormulaC12H14FN3O
Molecular Weight235.26 g/mol
Exact Mass235.11
IUPAC Name3-fluoro-4-[2-(2-methylimidazol-1-yl)ethoxy]aniline
SMILESCc1nccn1CCOc1ccc(N)cc1F
InChIInChI=1S/C12H14FN3O/c1-9-15-4-5-16(9)6-7-17-12-3-2-10(14)8-11(12)13/h2-5,8H,6-7,14H2,1H3
InChIKeyWWGLCURHBPLDMH-UHFFFAOYSA-N
XLogP1.99
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-[2-(2-methylimidazol-1-yl)ethoxy]aniline
CID 54961449
3-fluoro-4-[2-(2-methylimidazol-1-yl)ethoxy]benzenecarboximidamide
CID 107666684
2-[4-methoxy-3-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]ethanamine
CID 61493364
2-[5-methoxy-2-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]ethanamine
CID 61493842
[3-bromo-4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methanol
CID 63051116
3-[5-fluoro-2-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]prop-2-yn-1-amine
CID 61493810
1-[2-(4-chloro-3-fluorophenoxy)ethyl]-2-methylimidazole
CID 82727722
5-methyl-2-[2-(2-methylimidazol-1-yl)ethoxy]benzaldehyde
CID 63324827
4-methoxy-3-[(2-methylimidazol-1-yl)methyl]aniline
CID 43134621
[3-methyl-4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]boronic acid
CID 63216862
1-[5-chloro-2-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]-N-methylmethanamine
CID 61493141
methyl 4-amino-3-[2-(2-methylimidazol-1-yl)ethoxy]benzoate
CID 61493916

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[2-(2-methylimidazol-1-yl)ethoxy]aniline?
The IUPAC name of 3-fluoro-4-[2-(2-methylimidazol-1-yl)ethoxy]aniline (CID 54961547) is 3-fluoro-4-[2-(2-methylimidazol-1-yl)ethoxy]aniline.
What is the SMILES notation for 3-fluoro-4-[2-(2-methylimidazol-1-yl)ethoxy]aniline?
The canonical SMILES for 3-fluoro-4-[2-(2-methylimidazol-1-yl)ethoxy]aniline is Cc1nccn1CCOc1ccc(N)cc1F.
What is the InChIKey of 3-fluoro-4-[2-(2-methylimidazol-1-yl)ethoxy]aniline?
The InChIKey is WWGLCURHBPLDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O/c1-9-15-4-5-16(9)6-7-17-12-3-2-10(14)8-11(12)13/h2-5,8H,6-7,14H2,1H3.
What are the key properties of 3-fluoro-4-[2-(2-methylimidazol-1-yl)ethoxy]aniline?
3-fluoro-4-[2-(2-methylimidazol-1-yl)ethoxy]aniline has a molecular weight of 235.26 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[2-(2-methylimidazol-1-yl)ethoxy]aniline is sourced from PubChem (CID 54961547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).