3-[5,6-difluoro-2-(2-methoxyethyl)benzimidazol-1-yl]propanoic acid

C13H14F2N2O3 — CID 62805309

IUPAC3-[5,6-difluoro-2-(2-methoxyethyl)benzimidazol-1-yl]propanoic acid
SMILESCOCCc1nc2cc(F)c(F)cc2n1CCC(=O)O
InChIInChI=1S/C13H14F2N2O3/c1-20-5-3-12-16-10-6-8(14)9(15)7-11(10)17(12)4-2-13(18)19/h6-7H,2-5H2,1H3,(H,18,19)
InChIKeyKGHVLXZFILHRRB-UHFFFAOYSA-N
MW284.26 g/mol
LogP1.98
Rot. Bonds6

About 3-[5,6-difluoro-2-(2-methoxyethyl)benzimidazol-1-yl]propanoic acid

3-[5,6-difluoro-2-(2-methoxyethyl)benzimidazol-1-yl]propanoic acid (PubChem CID 62805309) has the molecular formula C13H14F2N2O3 and a molecular weight of 284.26 g/mol. Its IUPAC name is 3-[5,6-difluoro-2-(2-methoxyethyl)benzimidazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[5,6-difluoro-2-(2-methoxyethyl)benzimidazol-1-yl]propanoic acid
PubChem CID62805309
Molecular FormulaC13H14F2N2O3
Molecular Weight284.26 g/mol
Exact Mass284.10
IUPAC Name3-[5,6-difluoro-2-(2-methoxyethyl)benzimidazol-1-yl]propanoic acid
SMILESCOCCc1nc2cc(F)c(F)cc2n1CCC(=O)O
InChIInChI=1S/C13H14F2N2O3/c1-20-5-3-12-16-10-6-8(14)9(15)7-11(10)17(12)4-2-13(18)19/h6-7H,2-5H2,1H3,(H,18,19)
InChIKeyKGHVLXZFILHRRB-UHFFFAOYSA-N
XLogP1.98
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5,6-difluoro-2-(2-methoxyethyl)benzimidazol-1-yl]propanoic acid?
The IUPAC name of 3-[5,6-difluoro-2-(2-methoxyethyl)benzimidazol-1-yl]propanoic acid (CID 62805309) is 3-[5,6-difluoro-2-(2-methoxyethyl)benzimidazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[5,6-difluoro-2-(2-methoxyethyl)benzimidazol-1-yl]propanoic acid?
The canonical SMILES for 3-[5,6-difluoro-2-(2-methoxyethyl)benzimidazol-1-yl]propanoic acid is COCCc1nc2cc(F)c(F)cc2n1CCC(=O)O.
What is the InChIKey of 3-[5,6-difluoro-2-(2-methoxyethyl)benzimidazol-1-yl]propanoic acid?
The InChIKey is KGHVLXZFILHRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O3/c1-20-5-3-12-16-10-6-8(14)9(15)7-11(10)17(12)4-2-13(18)19/h6-7H,2-5H2,1H3,(H,18,19).
What are the key properties of 3-[5,6-difluoro-2-(2-methoxyethyl)benzimidazol-1-yl]propanoic acid?
3-[5,6-difluoro-2-(2-methoxyethyl)benzimidazol-1-yl]propanoic acid has a molecular weight of 284.26 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5,6-difluoro-2-(2-methoxyethyl)benzimidazol-1-yl]propanoic acid is sourced from PubChem (CID 62805309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).