methyl 2-(2-amino-5-chloro-6-fluorobenzimidazol-1-yl)propanoate

C11H11ClFN3O2 — CID 66076580

IUPACmethyl 2-(2-amino-5-chloro-6-fluorobenzimidazol-1-yl)propanoate
SMILESCOC(=O)C(C)n1c(N)nc2cc(Cl)c(F)cc21
InChIInChI=1S/C11H11ClFN3O2/c1-5(10(17)18-2)16-9-4-7(13)6(12)3-8(9)15-11(16)14/h3-5H,1-2H3,(H2,14,15)
InChIKeyCGWDHFWCIRDQLO-UHFFFAOYSA-N
MW271.68 g/mol
LogP2.14
Rot. Bonds2

About methyl 2-(2-amino-5-chloro-6-fluorobenzimidazol-1-yl)propanoate

methyl 2-(2-amino-5-chloro-6-fluorobenzimidazol-1-yl)propanoate (PubChem CID 66076580) has the molecular formula C11H11ClFN3O2 and a molecular weight of 271.68 g/mol. Its IUPAC name is methyl 2-(2-amino-5-chloro-6-fluorobenzimidazol-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-(2-amino-5-chloro-6-fluorobenzimidazol-1-yl)propanoate
PubChem CID66076580
Molecular FormulaC11H11ClFN3O2
Molecular Weight271.68 g/mol
Exact Mass271.05
IUPAC Namemethyl 2-(2-amino-5-chloro-6-fluorobenzimidazol-1-yl)propanoate
SMILESCOC(=O)C(C)n1c(N)nc2cc(Cl)c(F)cc21
InChIInChI=1S/C11H11ClFN3O2/c1-5(10(17)18-2)16-9-4-7(13)6(12)3-8(9)15-11(16)14/h3-5H,1-2H3,(H2,14,15)
InChIKeyCGWDHFWCIRDQLO-UHFFFAOYSA-N
XLogP2.14
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.68
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-amino-5-chloro-6-fluorobenzimidazol-1-yl)propanoate?
The IUPAC name of methyl 2-(2-amino-5-chloro-6-fluorobenzimidazol-1-yl)propanoate (CID 66076580) is methyl 2-(2-amino-5-chloro-6-fluorobenzimidazol-1-yl)propanoate.
What is the SMILES notation for methyl 2-(2-amino-5-chloro-6-fluorobenzimidazol-1-yl)propanoate?
The canonical SMILES for methyl 2-(2-amino-5-chloro-6-fluorobenzimidazol-1-yl)propanoate is COC(=O)C(C)n1c(N)nc2cc(Cl)c(F)cc21.
What is the InChIKey of methyl 2-(2-amino-5-chloro-6-fluorobenzimidazol-1-yl)propanoate?
The InChIKey is CGWDHFWCIRDQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFN3O2/c1-5(10(17)18-2)16-9-4-7(13)6(12)3-8(9)15-11(16)14/h3-5H,1-2H3,(H2,14,15).
What are the key properties of methyl 2-(2-amino-5-chloro-6-fluorobenzimidazol-1-yl)propanoate?
methyl 2-(2-amino-5-chloro-6-fluorobenzimidazol-1-yl)propanoate has a molecular weight of 271.68 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-amino-5-chloro-6-fluorobenzimidazol-1-yl)propanoate is sourced from PubChem (CID 66076580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).