ethyl 3-(2-amino-6-fluorobenzimidazol-1-yl)propanoate

C12H14FN3O2 — CID 62376679

IUPACethyl 3-(2-amino-6-fluorobenzimidazol-1-yl)propanoate
SMILESCCOC(=O)CCn1c(N)nc2ccc(F)cc21
InChIInChI=1S/C12H14FN3O2/c1-2-18-11(17)5-6-16-10-7-8(13)3-4-9(10)15-12(16)14/h3-4,7H,2,5-6H2,1H3,(H2,14,15)
InChIKeyIDRBUJKUYKXEDT-UHFFFAOYSA-N
MW251.26 g/mol
LogP1.71
Rot. Bonds4

About ethyl 3-(2-amino-6-fluorobenzimidazol-1-yl)propanoate

ethyl 3-(2-amino-6-fluorobenzimidazol-1-yl)propanoate (PubChem CID 62376679) has the molecular formula C12H14FN3O2 and a molecular weight of 251.26 g/mol. Its IUPAC name is ethyl 3-(2-amino-6-fluorobenzimidazol-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(2-amino-6-fluorobenzimidazol-1-yl)propanoate
PubChem CID62376679
Molecular FormulaC12H14FN3O2
Molecular Weight251.26 g/mol
Exact Mass251.11
IUPAC Nameethyl 3-(2-amino-6-fluorobenzimidazol-1-yl)propanoate
SMILESCCOC(=O)CCn1c(N)nc2ccc(F)cc21
InChIInChI=1S/C12H14FN3O2/c1-2-18-11(17)5-6-16-10-7-8(13)3-4-9(10)15-12(16)14/h3-4,7H,2,5-6H2,1H3,(H2,14,15)
InChIKeyIDRBUJKUYKXEDT-UHFFFAOYSA-N
XLogP1.71
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-amino-6-fluorobenzimidazol-1-yl)propanoate?
The IUPAC name of ethyl 3-(2-amino-6-fluorobenzimidazol-1-yl)propanoate (CID 62376679) is ethyl 3-(2-amino-6-fluorobenzimidazol-1-yl)propanoate.
What is the SMILES notation for ethyl 3-(2-amino-6-fluorobenzimidazol-1-yl)propanoate?
The canonical SMILES for ethyl 3-(2-amino-6-fluorobenzimidazol-1-yl)propanoate is CCOC(=O)CCn1c(N)nc2ccc(F)cc21.
What is the InChIKey of ethyl 3-(2-amino-6-fluorobenzimidazol-1-yl)propanoate?
The InChIKey is IDRBUJKUYKXEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O2/c1-2-18-11(17)5-6-16-10-7-8(13)3-4-9(10)15-12(16)14/h3-4,7H,2,5-6H2,1H3,(H2,14,15).
What are the key properties of ethyl 3-(2-amino-6-fluorobenzimidazol-1-yl)propanoate?
ethyl 3-(2-amino-6-fluorobenzimidazol-1-yl)propanoate has a molecular weight of 251.26 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-amino-6-fluorobenzimidazol-1-yl)propanoate is sourced from PubChem (CID 62376679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).