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

C10H8F2N2O3 — CID 116838401

IUPAC3,3-difluoro-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanoic acid
SMILESO=C(O)CC(F)(F)c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C10H8F2N2O3/c11-10(12,4-8(15)16)5-1-2-6-7(3-5)14-9(17)13-6/h1-3H,4H2,(H,15,16)(H2,13,14,17)
InChIKeyKVHAMKNJJOFEBB-UHFFFAOYSA-N
MW242.18 g/mol
LogP1.42
Rot. Bonds3

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

3,3-difluoro-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanoic acid (PubChem CID 116838401) has the molecular formula C10H8F2N2O3 and a molecular weight of 242.18 g/mol. Its IUPAC name is 3,3-difluoro-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name3,3-difluoro-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanoic acid
PubChem CID116838401
Molecular FormulaC10H8F2N2O3
Molecular Weight242.18 g/mol
Exact Mass242.05
IUPAC Name3,3-difluoro-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanoic acid
SMILESO=C(O)CC(F)(F)c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C10H8F2N2O3/c11-10(12,4-8(15)16)5-1-2-6-7(3-5)14-9(17)13-6/h1-3H,4H2,(H,15,16)(H2,13,14,17)
InChIKeyKVHAMKNJJOFEBB-UHFFFAOYSA-N
XLogP1.42
TPSA85.95 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.18
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanoic acid?
The IUPAC name of 3,3-difluoro-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanoic acid (CID 116838401) is 3,3-difluoro-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanoic acid.
What is the SMILES notation for 3,3-difluoro-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanoic acid?
The canonical SMILES for 3,3-difluoro-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanoic acid is O=C(O)CC(F)(F)c1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of 3,3-difluoro-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanoic acid?
The InChIKey is KVHAMKNJJOFEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2N2O3/c11-10(12,4-8(15)16)5-1-2-6-7(3-5)14-9(17)13-6/h1-3H,4H2,(H,15,16)(H2,13,14,17).
What are the key properties of 3,3-difluoro-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanoic acid?
3,3-difluoro-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanoic acid has a molecular weight of 242.18 g/mol, XLogP of 1.42, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanoic acid is sourced from PubChem (CID 116838401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).