3-(1,2-dimethylbenzimidazol-5-yl)-3,3-difluoropropanoic acid

C12H12F2N2O2 — CID 116838405

IUPAC3-(1,2-dimethylbenzimidazol-5-yl)-3,3-difluoropropanoic acid
SMILESCc1nc2cc(C(F)(F)CC(=O)O)ccc2n1C
InChIInChI=1S/C12H12F2N2O2/c1-7-15-9-5-8(3-4-10(9)16(7)2)12(13,14)6-11(17)18/h3-5H,6H2,1-2H3,(H,17,18)
InChIKeyAAYUSWRQVJXPST-UHFFFAOYSA-N
MW254.24 g/mol
LogP2.45
Rot. Bonds3

About 3-(1,2-dimethylbenzimidazol-5-yl)-3,3-difluoropropanoic acid

3-(1,2-dimethylbenzimidazol-5-yl)-3,3-difluoropropanoic acid (PubChem CID 116838405) has the molecular formula C12H12F2N2O2 and a molecular weight of 254.24 g/mol. Its IUPAC name is 3-(1,2-dimethylbenzimidazol-5-yl)-3,3-difluoropropanoic acid.

Molecular Properties

Compound Name3-(1,2-dimethylbenzimidazol-5-yl)-3,3-difluoropropanoic acid
PubChem CID116838405
Molecular FormulaC12H12F2N2O2
Molecular Weight254.24 g/mol
Exact Mass254.09
IUPAC Name3-(1,2-dimethylbenzimidazol-5-yl)-3,3-difluoropropanoic acid
SMILESCc1nc2cc(C(F)(F)CC(=O)O)ccc2n1C
InChIInChI=1S/C12H12F2N2O2/c1-7-15-9-5-8(3-4-10(9)16(7)2)12(13,14)6-11(17)18/h3-5H,6H2,1-2H3,(H,17,18)
InChIKeyAAYUSWRQVJXPST-UHFFFAOYSA-N
XLogP2.45
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1,2-dimethylbenzimidazol-5-yl)-3,3-difluoropropanoic acid?
The IUPAC name of 3-(1,2-dimethylbenzimidazol-5-yl)-3,3-difluoropropanoic acid (CID 116838405) is 3-(1,2-dimethylbenzimidazol-5-yl)-3,3-difluoropropanoic acid.
What is the SMILES notation for 3-(1,2-dimethylbenzimidazol-5-yl)-3,3-difluoropropanoic acid?
The canonical SMILES for 3-(1,2-dimethylbenzimidazol-5-yl)-3,3-difluoropropanoic acid is Cc1nc2cc(C(F)(F)CC(=O)O)ccc2n1C.
What is the InChIKey of 3-(1,2-dimethylbenzimidazol-5-yl)-3,3-difluoropropanoic acid?
The InChIKey is AAYUSWRQVJXPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O2/c1-7-15-9-5-8(3-4-10(9)16(7)2)12(13,14)6-11(17)18/h3-5H,6H2,1-2H3,(H,17,18).
What are the key properties of 3-(1,2-dimethylbenzimidazol-5-yl)-3,3-difluoropropanoic acid?
3-(1,2-dimethylbenzimidazol-5-yl)-3,3-difluoropropanoic acid has a molecular weight of 254.24 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-dimethylbenzimidazol-5-yl)-3,3-difluoropropanoic acid is sourced from PubChem (CID 116838405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).