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

C14H14F2N2O2 — CID 62803528

IUPAC3-[5,6-difluoro-2-(2-methylcyclopropyl)benzimidazol-1-yl]propanoic acid
SMILESCC1CC1c1nc2cc(F)c(F)cc2n1CCC(=O)O
InChIInChI=1S/C14H14F2N2O2/c1-7-4-8(7)14-17-11-5-9(15)10(16)6-12(11)18(14)3-2-13(19)20/h5-8H,2-4H2,1H3,(H,19,20)
InChIKeyVSXYDSXGRAKBIG-UHFFFAOYSA-N
MW280.27 g/mol
LogP2.91
Rot. Bonds4

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

3-[5,6-difluoro-2-(2-methylcyclopropyl)benzimidazol-1-yl]propanoic acid (PubChem CID 62803528) has the molecular formula C14H14F2N2O2 and a molecular weight of 280.27 g/mol. Its IUPAC name is 3-[5,6-difluoro-2-(2-methylcyclopropyl)benzimidazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[5,6-difluoro-2-(2-methylcyclopropyl)benzimidazol-1-yl]propanoic acid
PubChem CID62803528
Molecular FormulaC14H14F2N2O2
Molecular Weight280.27 g/mol
Exact Mass280.10
IUPAC Name3-[5,6-difluoro-2-(2-methylcyclopropyl)benzimidazol-1-yl]propanoic acid
SMILESCC1CC1c1nc2cc(F)c(F)cc2n1CCC(=O)O
InChIInChI=1S/C14H14F2N2O2/c1-7-4-8(7)14-17-11-5-9(15)10(16)6-12(11)18(14)3-2-13(19)20/h5-8H,2-4H2,1H3,(H,19,20)
InChIKeyVSXYDSXGRAKBIG-UHFFFAOYSA-N
XLogP2.91
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5,6-difluoro-2-(2-methylcyclopropyl)benzimidazol-1-yl]propanoic acid?
The IUPAC name of 3-[5,6-difluoro-2-(2-methylcyclopropyl)benzimidazol-1-yl]propanoic acid (CID 62803528) is 3-[5,6-difluoro-2-(2-methylcyclopropyl)benzimidazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[5,6-difluoro-2-(2-methylcyclopropyl)benzimidazol-1-yl]propanoic acid?
The canonical SMILES for 3-[5,6-difluoro-2-(2-methylcyclopropyl)benzimidazol-1-yl]propanoic acid is CC1CC1c1nc2cc(F)c(F)cc2n1CCC(=O)O.
What is the InChIKey of 3-[5,6-difluoro-2-(2-methylcyclopropyl)benzimidazol-1-yl]propanoic acid?
The InChIKey is VSXYDSXGRAKBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N2O2/c1-7-4-8(7)14-17-11-5-9(15)10(16)6-12(11)18(14)3-2-13(19)20/h5-8H,2-4H2,1H3,(H,19,20).
What are the key properties of 3-[5,6-difluoro-2-(2-methylcyclopropyl)benzimidazol-1-yl]propanoic acid?
3-[5,6-difluoro-2-(2-methylcyclopropyl)benzimidazol-1-yl]propanoic acid has a molecular weight of 280.27 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5,6-difluoro-2-(2-methylcyclopropyl)benzimidazol-1-yl]propanoic acid is sourced from PubChem (CID 62803528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).