methyl 2-fluoro-5-[(3-methylimidazol-4-yl)methylamino]benzoate

C13H14FN3O2 — CID 66118930

IUPACmethyl 2-fluoro-5-[(3-methylimidazol-4-yl)methylamino]benzoate
SMILESCOC(=O)c1cc(NCc2cncn2C)ccc1F
InChIInChI=1S/C13H14FN3O2/c1-17-8-15-6-10(17)7-16-9-3-4-12(14)11(5-9)13(18)19-2/h3-6,8,16H,7H2,1-2H3
InChIKeyGYMUIKWEOWCBBX-UHFFFAOYSA-N
MW263.27 g/mol
LogP1.96
Rot. Bonds4

About methyl 2-fluoro-5-[(3-methylimidazol-4-yl)methylamino]benzoate

methyl 2-fluoro-5-[(3-methylimidazol-4-yl)methylamino]benzoate (PubChem CID 66118930) has the molecular formula C13H14FN3O2 and a molecular weight of 263.27 g/mol. Its IUPAC name is methyl 2-fluoro-5-[(3-methylimidazol-4-yl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-5-[(3-methylimidazol-4-yl)methylamino]benzoate
PubChem CID66118930
Molecular FormulaC13H14FN3O2
Molecular Weight263.27 g/mol
Exact Mass263.11
IUPAC Namemethyl 2-fluoro-5-[(3-methylimidazol-4-yl)methylamino]benzoate
SMILESCOC(=O)c1cc(NCc2cncn2C)ccc1F
InChIInChI=1S/C13H14FN3O2/c1-17-8-15-6-10(17)7-16-9-3-4-12(14)11(5-9)13(18)19-2/h3-6,8,16H,7H2,1-2H3
InChIKeyGYMUIKWEOWCBBX-UHFFFAOYSA-N
XLogP1.96
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-3-fluoro-N-[(3-methylimidazol-4-yl)methyl]aniline
CID 66118526
methyl 5-[(2,4-dichlorophenyl)methylamino]-2-fluorobenzoate
CID 43715392
methyl 5-[(2,3-difluorophenyl)methylamino]-2-fluorobenzoate
CID 63667213
methyl 2-chloro-5-[(3-propan-2-ylimidazol-4-yl)methylamino]benzoate
CID 66129294
methyl 2-fluoro-5-[(2-hydroxyphenyl)methylamino]benzoate
CID 43715405
methyl 2-fluoro-5-(1,3-thiazol-2-ylmethylamino)benzoate
CID 63655799
ethyl 3-[(3-methylimidazol-4-yl)methylamino]benzoate
CID 66118702
methyl 2-fluoro-5-(1,3-thiazol-4-ylmethylamino)benzoate
CID 61170429
methyl 3-methyl-4-[(3-methylimidazol-4-yl)methylamino]benzoate
CID 66118328
propyl 4-[(3-methylimidazol-4-yl)methylamino]benzoate
CID 66119114
methyl 2-fluoro-5-(furan-2-ylmethylamino)benzoate
CID 43715391
methyl 5-[(2,5-dimethylphenyl)methylamino]-2-fluorobenzoate
CID 60732379

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-5-[(3-methylimidazol-4-yl)methylamino]benzoate?
The IUPAC name of methyl 2-fluoro-5-[(3-methylimidazol-4-yl)methylamino]benzoate (CID 66118930) is methyl 2-fluoro-5-[(3-methylimidazol-4-yl)methylamino]benzoate.
What is the SMILES notation for methyl 2-fluoro-5-[(3-methylimidazol-4-yl)methylamino]benzoate?
The canonical SMILES for methyl 2-fluoro-5-[(3-methylimidazol-4-yl)methylamino]benzoate is COC(=O)c1cc(NCc2cncn2C)ccc1F.
What is the InChIKey of methyl 2-fluoro-5-[(3-methylimidazol-4-yl)methylamino]benzoate?
The InChIKey is GYMUIKWEOWCBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2/c1-17-8-15-6-10(17)7-16-9-3-4-12(14)11(5-9)13(18)19-2/h3-6,8,16H,7H2,1-2H3.
What are the key properties of methyl 2-fluoro-5-[(3-methylimidazol-4-yl)methylamino]benzoate?
methyl 2-fluoro-5-[(3-methylimidazol-4-yl)methylamino]benzoate has a molecular weight of 263.27 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-5-[(3-methylimidazol-4-yl)methylamino]benzoate is sourced from PubChem (CID 66118930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).