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

C11H10F2N2O3 — CID 116839889

IUPAC3,3-difluoro-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoic acid
SMILESO=C(O)CC(F)(F)Cc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C11H10F2N2O3/c12-11(13,5-9(16)17)4-6-1-2-7-8(3-6)15-10(18)14-7/h1-3H,4-5H2,(H,16,17)(H2,14,15,18)
InChIKeyBHIKTHXBSXJMGM-UHFFFAOYSA-N
MW256.21 g/mol
LogP1.51
Rot. Bonds4

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

3,3-difluoro-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoic acid (PubChem CID 116839889) has the molecular formula C11H10F2N2O3 and a molecular weight of 256.21 g/mol. Its IUPAC name is 3,3-difluoro-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoic acid.

Molecular Properties

Compound Name3,3-difluoro-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoic acid
PubChem CID116839889
Molecular FormulaC11H10F2N2O3
Molecular Weight256.21 g/mol
Exact Mass256.07
IUPAC Name3,3-difluoro-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoic acid
SMILESO=C(O)CC(F)(F)Cc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C11H10F2N2O3/c12-11(13,5-9(16)17)4-6-1-2-7-8(3-6)15-10(18)14-7/h1-3H,4-5H2,(H,16,17)(H2,14,15,18)
InChIKeyBHIKTHXBSXJMGM-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 3,3-difluoro-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoic acid?
The IUPAC name of 3,3-difluoro-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoic acid (CID 116839889) is 3,3-difluoro-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoic acid.
What is the SMILES notation for 3,3-difluoro-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoic acid?
The canonical SMILES for 3,3-difluoro-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoic acid is O=C(O)CC(F)(F)Cc1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of 3,3-difluoro-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoic acid?
The InChIKey is BHIKTHXBSXJMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2N2O3/c12-11(13,5-9(16)17)4-6-1-2-7-8(3-6)15-10(18)14-7/h1-3H,4-5H2,(H,16,17)(H2,14,15,18).
What are the key properties of 3,3-difluoro-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoic acid?
3,3-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 3,3-difluoro-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoic acid is sourced from PubChem (CID 116839889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).