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

C11H10F2N2O2 — CID 116838287

IUPAC2,2-difluoro-3-(1-methylbenzimidazol-5-yl)propanoic acid
SMILESCn1cnc2cc(CC(F)(F)C(=O)O)ccc21
InChIInChI=1S/C11H10F2N2O2/c1-15-6-14-8-4-7(2-3-9(8)15)5-11(12,13)10(16)17/h2-4,6H,5H2,1H3,(H,16,17)
InChIKeyHDVXTZDMGUWNFI-UHFFFAOYSA-N
MW240.21 g/mol
LogP1.84
Rot. Bonds3

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

2,2-difluoro-3-(1-methylbenzimidazol-5-yl)propanoic acid (PubChem CID 116838287) has the molecular formula C11H10F2N2O2 and a molecular weight of 240.21 g/mol. Its IUPAC name is 2,2-difluoro-3-(1-methylbenzimidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name2,2-difluoro-3-(1-methylbenzimidazol-5-yl)propanoic acid
PubChem CID116838287
Molecular FormulaC11H10F2N2O2
Molecular Weight240.21 g/mol
Exact Mass240.07
IUPAC Name2,2-difluoro-3-(1-methylbenzimidazol-5-yl)propanoic acid
SMILESCn1cnc2cc(CC(F)(F)C(=O)O)ccc21
InChIInChI=1S/C11H10F2N2O2/c1-15-6-14-8-4-7(2-3-9(8)15)5-11(12,13)10(16)17/h2-4,6H,5H2,1H3,(H,16,17)
InChIKeyHDVXTZDMGUWNFI-UHFFFAOYSA-N
XLogP1.84
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.21
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-(1-methylbenzimidazol-5-yl)propanoic acid?
The IUPAC name of 2,2-difluoro-3-(1-methylbenzimidazol-5-yl)propanoic acid (CID 116838287) is 2,2-difluoro-3-(1-methylbenzimidazol-5-yl)propanoic acid.
What is the SMILES notation for 2,2-difluoro-3-(1-methylbenzimidazol-5-yl)propanoic acid?
The canonical SMILES for 2,2-difluoro-3-(1-methylbenzimidazol-5-yl)propanoic acid is Cn1cnc2cc(CC(F)(F)C(=O)O)ccc21.
What is the InChIKey of 2,2-difluoro-3-(1-methylbenzimidazol-5-yl)propanoic acid?
The InChIKey is HDVXTZDMGUWNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2N2O2/c1-15-6-14-8-4-7(2-3-9(8)15)5-11(12,13)10(16)17/h2-4,6H,5H2,1H3,(H,16,17).
What are the key properties of 2,2-difluoro-3-(1-methylbenzimidazol-5-yl)propanoic acid?
2,2-difluoro-3-(1-methylbenzimidazol-5-yl)propanoic acid has a molecular weight of 240.21 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-(1-methylbenzimidazol-5-yl)propanoic acid is sourced from PubChem (CID 116838287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).