2-(chloromethyl)-6-fluoro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]aniline

C13H15ClFN3 — CID 114067825

IUPAC2-(chloromethyl)-6-fluoro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]aniline
SMILESCN(Cc1nccn1C)c1c(F)cccc1CCl
InChIInChI=1S/C13H15ClFN3/c1-17-7-6-16-12(17)9-18(2)13-10(8-14)4-3-5-11(13)15/h3-7H,8-9H2,1-2H3
InChIKeyMUZPFIJLVNBQMD-UHFFFAOYSA-N
MW267.74 g/mol
LogP2.93
Rot. Bonds4

About 2-(chloromethyl)-6-fluoro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]aniline

2-(chloromethyl)-6-fluoro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]aniline (PubChem CID 114067825) has the molecular formula C13H15ClFN3 and a molecular weight of 267.74 g/mol. Its IUPAC name is 2-(chloromethyl)-6-fluoro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]aniline.

Molecular Properties

Compound Name2-(chloromethyl)-6-fluoro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]aniline
PubChem CID114067825
Molecular FormulaC13H15ClFN3
Molecular Weight267.74 g/mol
Exact Mass267.09
IUPAC Name2-(chloromethyl)-6-fluoro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]aniline
SMILESCN(Cc1nccn1C)c1c(F)cccc1CCl
InChIInChI=1S/C13H15ClFN3/c1-17-7-6-16-12(17)9-18(2)13-10(8-14)4-3-5-11(13)15/h3-7H,8-9H2,1-2H3
InChIKeyMUZPFIJLVNBQMD-UHFFFAOYSA-N
XLogP2.93
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.74
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,6-difluorophenyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]ethanamine
CID 75369079
(1R)-1-(2,6-difluorophenyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]ethanamine
CID 97211639
4-(chloromethyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]isoquinolin-1-amine
CID 106769175
2-fluoro-6-[methyl-[(1-methylimidazol-2-yl)methyl]amino]benzonitrile
CID 78911727
4-(chloromethyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]aniline
CID 63013979
2-fluoro-6-[methyl-[(1-methylimidazol-2-yl)methyl]amino]benzenecarbothioamide
CID 79519844
1-(2-chloro-3-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]methanamine
CID 112652047
2-fluoro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide
CID 60664874
2,3-difluoro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzamide
CID 62662294
2-chloro-6-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenol
CID 112616300
2-fluoro-3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzenecarbothioamide
CID 107115558
2,6-difluoro-N-[(1-methylimidazol-2-yl)methyl]aniline
CID 43088131

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-6-fluoro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]aniline?
The IUPAC name of 2-(chloromethyl)-6-fluoro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]aniline (CID 114067825) is 2-(chloromethyl)-6-fluoro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]aniline.
What is the SMILES notation for 2-(chloromethyl)-6-fluoro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]aniline?
The canonical SMILES for 2-(chloromethyl)-6-fluoro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]aniline is CN(Cc1nccn1C)c1c(F)cccc1CCl.
What is the InChIKey of 2-(chloromethyl)-6-fluoro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]aniline?
The InChIKey is MUZPFIJLVNBQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN3/c1-17-7-6-16-12(17)9-18(2)13-10(8-14)4-3-5-11(13)15/h3-7H,8-9H2,1-2H3.
What are the key properties of 2-(chloromethyl)-6-fluoro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]aniline?
2-(chloromethyl)-6-fluoro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]aniline has a molecular weight of 267.74 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-6-fluoro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]aniline is sourced from PubChem (CID 114067825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).