3-(5,6-difluoro-2-pentan-3-ylbenzimidazol-1-yl)propanoic acid

C15H18F2N2O2 — CID 62803527

IUPAC3-(5,6-difluoro-2-pentan-3-ylbenzimidazol-1-yl)propanoic acid
SMILESCCC(CC)c1nc2cc(F)c(F)cc2n1CCC(=O)O
InChIInChI=1S/C15H18F2N2O2/c1-3-9(4-2)15-18-12-7-10(16)11(17)8-13(12)19(15)6-5-14(20)21/h7-9H,3-6H2,1-2H3,(H,20,21)
InChIKeyBLCKEJRUMBWERC-UHFFFAOYSA-N
MW296.32 g/mol
LogP3.69
Rot. Bonds6

About 3-(5,6-difluoro-2-pentan-3-ylbenzimidazol-1-yl)propanoic acid

3-(5,6-difluoro-2-pentan-3-ylbenzimidazol-1-yl)propanoic acid (PubChem CID 62803527) has the molecular formula C15H18F2N2O2 and a molecular weight of 296.32 g/mol. Its IUPAC name is 3-(5,6-difluoro-2-pentan-3-ylbenzimidazol-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(5,6-difluoro-2-pentan-3-ylbenzimidazol-1-yl)propanoic acid
PubChem CID62803527
Molecular FormulaC15H18F2N2O2
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Name3-(5,6-difluoro-2-pentan-3-ylbenzimidazol-1-yl)propanoic acid
SMILESCCC(CC)c1nc2cc(F)c(F)cc2n1CCC(=O)O
InChIInChI=1S/C15H18F2N2O2/c1-3-9(4-2)15-18-12-7-10(16)11(17)8-13(12)19(15)6-5-14(20)21/h7-9H,3-6H2,1-2H3,(H,20,21)
InChIKeyBLCKEJRUMBWERC-UHFFFAOYSA-N
XLogP3.69
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5,6-difluoro-2-pentan-3-ylbenzimidazol-1-yl)propanoic acid?
The IUPAC name of 3-(5,6-difluoro-2-pentan-3-ylbenzimidazol-1-yl)propanoic acid (CID 62803527) is 3-(5,6-difluoro-2-pentan-3-ylbenzimidazol-1-yl)propanoic acid.
What is the SMILES notation for 3-(5,6-difluoro-2-pentan-3-ylbenzimidazol-1-yl)propanoic acid?
The canonical SMILES for 3-(5,6-difluoro-2-pentan-3-ylbenzimidazol-1-yl)propanoic acid is CCC(CC)c1nc2cc(F)c(F)cc2n1CCC(=O)O.
What is the InChIKey of 3-(5,6-difluoro-2-pentan-3-ylbenzimidazol-1-yl)propanoic acid?
The InChIKey is BLCKEJRUMBWERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N2O2/c1-3-9(4-2)15-18-12-7-10(16)11(17)8-13(12)19(15)6-5-14(20)21/h7-9H,3-6H2,1-2H3,(H,20,21).
What are the key properties of 3-(5,6-difluoro-2-pentan-3-ylbenzimidazol-1-yl)propanoic acid?
3-(5,6-difluoro-2-pentan-3-ylbenzimidazol-1-yl)propanoic acid has a molecular weight of 296.32 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-difluoro-2-pentan-3-ylbenzimidazol-1-yl)propanoic acid is sourced from PubChem (CID 62803527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).