3-fluoro-5-methoxy-N-[(1-methylimidazol-2-yl)methyl]aniline

C12H14FN3O — CID 113256882

IUPAC3-fluoro-5-methoxy-N-[(1-methylimidazol-2-yl)methyl]aniline
SMILESCOc1cc(F)cc(NCc2nccn2C)c1
InChIInChI=1S/C12H14FN3O/c1-16-4-3-14-12(16)8-15-10-5-9(13)6-11(7-10)17-2/h3-7,15H,8H2,1-2H3
InChIKeyDJADJLAJHFDGFQ-UHFFFAOYSA-N
MW235.26 g/mol
LogP2.18
Rot. Bonds4

About 3-fluoro-5-methoxy-N-[(1-methylimidazol-2-yl)methyl]aniline

3-fluoro-5-methoxy-N-[(1-methylimidazol-2-yl)methyl]aniline (PubChem CID 113256882) has the molecular formula C12H14FN3O and a molecular weight of 235.26 g/mol. Its IUPAC name is 3-fluoro-5-methoxy-N-[(1-methylimidazol-2-yl)methyl]aniline.

Molecular Properties

Compound Name3-fluoro-5-methoxy-N-[(1-methylimidazol-2-yl)methyl]aniline
PubChem CID113256882
Molecular FormulaC12H14FN3O
Molecular Weight235.26 g/mol
Exact Mass235.11
IUPAC Name3-fluoro-5-methoxy-N-[(1-methylimidazol-2-yl)methyl]aniline
SMILESCOc1cc(F)cc(NCc2nccn2C)c1
InChIInChI=1S/C12H14FN3O/c1-16-4-3-14-12(16)8-15-10-5-9(13)6-11(7-10)17-2/h3-7,15H,8H2,1-2H3
InChIKeyDJADJLAJHFDGFQ-UHFFFAOYSA-N
XLogP2.18
TPSA39.08 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 ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-methoxy-N-[(1-methylimidazol-2-yl)methyl]aniline?
The IUPAC name of 3-fluoro-5-methoxy-N-[(1-methylimidazol-2-yl)methyl]aniline (CID 113256882) is 3-fluoro-5-methoxy-N-[(1-methylimidazol-2-yl)methyl]aniline.
What is the SMILES notation for 3-fluoro-5-methoxy-N-[(1-methylimidazol-2-yl)methyl]aniline?
The canonical SMILES for 3-fluoro-5-methoxy-N-[(1-methylimidazol-2-yl)methyl]aniline is COc1cc(F)cc(NCc2nccn2C)c1.
What is the InChIKey of 3-fluoro-5-methoxy-N-[(1-methylimidazol-2-yl)methyl]aniline?
The InChIKey is DJADJLAJHFDGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O/c1-16-4-3-14-12(16)8-15-10-5-9(13)6-11(7-10)17-2/h3-7,15H,8H2,1-2H3.
What are the key properties of 3-fluoro-5-methoxy-N-[(1-methylimidazol-2-yl)methyl]aniline?
3-fluoro-5-methoxy-N-[(1-methylimidazol-2-yl)methyl]aniline has a molecular weight of 235.26 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-methoxy-N-[(1-methylimidazol-2-yl)methyl]aniline is sourced from PubChem (CID 113256882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).