2,2-difluoro-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoic acid

C11H10F2N2O3 — CID 116839778

IUPAC2,2-difluoro-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoic acid
SMILESO=C(O)C(F)(F)CCc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C11H10F2N2O3/c12-11(13,9(16)17)4-3-6-1-2-7-8(5-6)15-10(18)14-7/h1-2,5H,3-4H2,(H,16,17)(H2,14,15,18)
InChIKeyNWBJRRZMNMWMTD-UHFFFAOYSA-N
MW256.21 g/mol
LogP1.51
Rot. Bonds4

About 2,2-difluoro-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoic acid

2,2-difluoro-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoic acid (PubChem CID 116839778) has the molecular formula C11H10F2N2O3 and a molecular weight of 256.21 g/mol. Its IUPAC name is 2,2-difluoro-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoic acid.

Molecular Properties

Compound Name2,2-difluoro-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoic acid
PubChem CID116839778
Molecular FormulaC11H10F2N2O3
Molecular Weight256.21 g/mol
Exact Mass256.07
IUPAC Name2,2-difluoro-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoic acid
SMILESO=C(O)C(F)(F)CCc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C11H10F2N2O3/c12-11(13,9(16)17)4-3-6-1-2-7-8(5-6)15-10(18)14-7/h1-2,5H,3-4H2,(H,16,17)(H2,14,15,18)
InChIKeyNWBJRRZMNMWMTD-UHFFFAOYSA-N
XLogP1.51
TPSA85.95 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.21
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoic acid?
The IUPAC name of 2,2-difluoro-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoic acid (CID 116839778) is 2,2-difluoro-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoic acid.
What is the SMILES notation for 2,2-difluoro-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoic acid?
The canonical SMILES for 2,2-difluoro-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoic acid is O=C(O)C(F)(F)CCc1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of 2,2-difluoro-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoic acid?
The InChIKey is NWBJRRZMNMWMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2N2O3/c12-11(13,9(16)17)4-3-6-1-2-7-8(5-6)15-10(18)14-7/h1-2,5H,3-4H2,(H,16,17)(H2,14,15,18).
What are the key properties of 2,2-difluoro-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoic acid?
2,2-difluoro-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoic acid has a molecular weight of 256.21 g/mol, XLogP of 1.51, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoic acid is sourced from PubChem (CID 116839778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).