methyl 2-(aminomethyl)-3-ethyl-6-fluorobenzimidazole-5-carboxylate

C12H14FN3O2 — CID 122420165

IUPACmethyl 2-(aminomethyl)-3-ethyl-6-fluorobenzimidazole-5-carboxylate
SMILESCCn1c(CN)nc2cc(F)c(C(=O)OC)cc21
InChIInChI=1S/C12H14FN3O2/c1-3-16-10-4-7(12(17)18-2)8(13)5-9(10)15-11(16)6-14/h4-5H,3,6,14H2,1-2H3
InChIKeyGXPNUUDRLHWILN-UHFFFAOYSA-N
MW251.26 g/mol
LogP1.44
Rot. Bonds3

About methyl 2-(aminomethyl)-3-ethyl-6-fluorobenzimidazole-5-carboxylate

methyl 2-(aminomethyl)-3-ethyl-6-fluorobenzimidazole-5-carboxylate (PubChem CID 122420165) has the molecular formula C12H14FN3O2 and a molecular weight of 251.26 g/mol. Its IUPAC name is methyl 2-(aminomethyl)-3-ethyl-6-fluorobenzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(aminomethyl)-3-ethyl-6-fluorobenzimidazole-5-carboxylate
PubChem CID122420165
Molecular FormulaC12H14FN3O2
Molecular Weight251.26 g/mol
Exact Mass251.11
IUPAC Namemethyl 2-(aminomethyl)-3-ethyl-6-fluorobenzimidazole-5-carboxylate
SMILESCCn1c(CN)nc2cc(F)c(C(=O)OC)cc21
InChIInChI=1S/C12H14FN3O2/c1-3-16-10-4-7(12(17)18-2)8(13)5-9(10)15-11(16)6-14/h4-5H,3,6,14H2,1-2H3
InChIKeyGXPNUUDRLHWILN-UHFFFAOYSA-N
XLogP1.44
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(aminomethyl)-3-ethyl-6-fluorobenzimidazole-5-carboxylate?
The IUPAC name of methyl 2-(aminomethyl)-3-ethyl-6-fluorobenzimidazole-5-carboxylate (CID 122420165) is methyl 2-(aminomethyl)-3-ethyl-6-fluorobenzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-(aminomethyl)-3-ethyl-6-fluorobenzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-(aminomethyl)-3-ethyl-6-fluorobenzimidazole-5-carboxylate is CCn1c(CN)nc2cc(F)c(C(=O)OC)cc21.
What is the InChIKey of methyl 2-(aminomethyl)-3-ethyl-6-fluorobenzimidazole-5-carboxylate?
The InChIKey is GXPNUUDRLHWILN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O2/c1-3-16-10-4-7(12(17)18-2)8(13)5-9(10)15-11(16)6-14/h4-5H,3,6,14H2,1-2H3.
What are the key properties of methyl 2-(aminomethyl)-3-ethyl-6-fluorobenzimidazole-5-carboxylate?
methyl 2-(aminomethyl)-3-ethyl-6-fluorobenzimidazole-5-carboxylate has a molecular weight of 251.26 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(aminomethyl)-3-ethyl-6-fluorobenzimidazole-5-carboxylate is sourced from PubChem (CID 122420165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).