ethyl 2-(4-fluoro-1H-benzimidazol-2-yl)propanoate

C12H13FN2O2 — CID 79474563

IUPACethyl 2-(4-fluoro-1H-benzimidazol-2-yl)propanoate
SMILESCCOC(=O)C(C)c1nc2c(F)cccc2[nH]1
InChIInChI=1S/C12H13FN2O2/c1-3-17-12(16)7(2)11-14-9-6-4-5-8(13)10(9)15-11/h4-7H,3H2,1-2H3,(H,14,15)
InChIKeyWKVBXRUDHFFKBO-UHFFFAOYSA-N
MW236.25 g/mol
LogP2.37
Rot. Bonds3

About ethyl 2-(4-fluoro-1H-benzimidazol-2-yl)propanoate

ethyl 2-(4-fluoro-1H-benzimidazol-2-yl)propanoate (PubChem CID 79474563) has the molecular formula C12H13FN2O2 and a molecular weight of 236.25 g/mol. Its IUPAC name is ethyl 2-(4-fluoro-1H-benzimidazol-2-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-(4-fluoro-1H-benzimidazol-2-yl)propanoate
PubChem CID79474563
Molecular FormulaC12H13FN2O2
Molecular Weight236.25 g/mol
Exact Mass236.10
IUPAC Nameethyl 2-(4-fluoro-1H-benzimidazol-2-yl)propanoate
SMILESCCOC(=O)C(C)c1nc2c(F)cccc2[nH]1
InChIInChI=1S/C12H13FN2O2/c1-3-17-12(16)7(2)11-14-9-6-4-5-8(13)10(9)15-11/h4-7H,3H2,1-2H3,(H,14,15)
InChIKeyWKVBXRUDHFFKBO-UHFFFAOYSA-N
XLogP2.37
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-fluoro-1H-benzimidazol-2-yl)propanoate?
The IUPAC name of ethyl 2-(4-fluoro-1H-benzimidazol-2-yl)propanoate (CID 79474563) is ethyl 2-(4-fluoro-1H-benzimidazol-2-yl)propanoate.
What is the SMILES notation for ethyl 2-(4-fluoro-1H-benzimidazol-2-yl)propanoate?
The canonical SMILES for ethyl 2-(4-fluoro-1H-benzimidazol-2-yl)propanoate is CCOC(=O)C(C)c1nc2c(F)cccc2[nH]1.
What is the InChIKey of ethyl 2-(4-fluoro-1H-benzimidazol-2-yl)propanoate?
The InChIKey is WKVBXRUDHFFKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O2/c1-3-17-12(16)7(2)11-14-9-6-4-5-8(13)10(9)15-11/h4-7H,3H2,1-2H3,(H,14,15).
What are the key properties of ethyl 2-(4-fluoro-1H-benzimidazol-2-yl)propanoate?
ethyl 2-(4-fluoro-1H-benzimidazol-2-yl)propanoate has a molecular weight of 236.25 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-fluoro-1H-benzimidazol-2-yl)propanoate is sourced from PubChem (CID 79474563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).