methyl 2-(2-amino-4,6-difluorobenzimidazol-1-yl)-3-methylbutanoate

C13H15F2N3O2 — CID 115508780

IUPACmethyl 2-(2-amino-4,6-difluorobenzimidazol-1-yl)-3-methylbutanoate
SMILESCOC(=O)C(C(C)C)n1c(N)nc2c(F)cc(F)cc21
InChIInChI=1S/C13H15F2N3O2/c1-6(2)11(12(19)20-3)18-9-5-7(14)4-8(15)10(9)17-13(18)16/h4-6,11H,1-3H3,(H2,16,17)
InChIKeyRGOLSSYNTGZHMN-UHFFFAOYSA-N
MW283.28 g/mol
LogP2.27
Rot. Bonds3

About methyl 2-(2-amino-4,6-difluorobenzimidazol-1-yl)-3-methylbutanoate

methyl 2-(2-amino-4,6-difluorobenzimidazol-1-yl)-3-methylbutanoate (PubChem CID 115508780) has the molecular formula C13H15F2N3O2 and a molecular weight of 283.28 g/mol. Its IUPAC name is methyl 2-(2-amino-4,6-difluorobenzimidazol-1-yl)-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-(2-amino-4,6-difluorobenzimidazol-1-yl)-3-methylbutanoate
PubChem CID115508780
Molecular FormulaC13H15F2N3O2
Molecular Weight283.28 g/mol
Exact Mass283.11
IUPAC Namemethyl 2-(2-amino-4,6-difluorobenzimidazol-1-yl)-3-methylbutanoate
SMILESCOC(=O)C(C(C)C)n1c(N)nc2c(F)cc(F)cc21
InChIInChI=1S/C13H15F2N3O2/c1-6(2)11(12(19)20-3)18-9-5-7(14)4-8(15)10(9)17-13(18)16/h4-6,11H,1-3H3,(H2,16,17)
InChIKeyRGOLSSYNTGZHMN-UHFFFAOYSA-N
XLogP2.27
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(2-amino-4,6-difluorobenzimidazol-1-yl)propanoate
CID 113325619
1-(1-ethylsulfanylpropan-2-yl)-4,6-difluorobenzimidazol-2-amine
CID 113499218
2-(2-amino-4,6-difluorobenzimidazol-1-yl)-N-propan-2-ylacetamide
CID 115508683
4,6-difluoro-1-[1-(furan-2-yl)ethyl]benzimidazol-2-amine
CID 115508677
methyl 2-(2-amino-6-fluorobenzimidazol-1-yl)propanoate
CID 62377357
4,6-difluoro-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazol-2-amine
CID 115508823
4,6-difluoro-1-(1-pyrazol-1-ylpropan-2-yl)benzimidazol-2-amine
CID 115508707
4,6-difluoro-1-(2,3,3-trimethylbutyl)benzimidazol-2-amine
CID 83143532
methyl 2-[2-(1-chloroethyl)-4,6-difluorobenzimidazol-1-yl]acetate
CID 113325656
4,6-difluoro-1-(2,4,6-trifluorophenyl)benzimidazol-2-amine
CID 115508935
methyl 2-(2-amino-5-chloro-6-fluorobenzimidazol-1-yl)propanoate
CID 66076580
4,6-difluoro-1-(1-methoxy-2-methylpropan-2-yl)benzimidazol-2-amine
CID 113470598

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-amino-4,6-difluorobenzimidazol-1-yl)-3-methylbutanoate?
The IUPAC name of methyl 2-(2-amino-4,6-difluorobenzimidazol-1-yl)-3-methylbutanoate (CID 115508780) is methyl 2-(2-amino-4,6-difluorobenzimidazol-1-yl)-3-methylbutanoate.
What is the SMILES notation for methyl 2-(2-amino-4,6-difluorobenzimidazol-1-yl)-3-methylbutanoate?
The canonical SMILES for methyl 2-(2-amino-4,6-difluorobenzimidazol-1-yl)-3-methylbutanoate is COC(=O)C(C(C)C)n1c(N)nc2c(F)cc(F)cc21.
What is the InChIKey of methyl 2-(2-amino-4,6-difluorobenzimidazol-1-yl)-3-methylbutanoate?
The InChIKey is RGOLSSYNTGZHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N3O2/c1-6(2)11(12(19)20-3)18-9-5-7(14)4-8(15)10(9)17-13(18)16/h4-6,11H,1-3H3,(H2,16,17).
What are the key properties of methyl 2-(2-amino-4,6-difluorobenzimidazol-1-yl)-3-methylbutanoate?
methyl 2-(2-amino-4,6-difluorobenzimidazol-1-yl)-3-methylbutanoate has a molecular weight of 283.28 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-amino-4,6-difluorobenzimidazol-1-yl)-3-methylbutanoate is sourced from PubChem (CID 115508780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).