3-[2-[2-(2,2-difluoroethoxy)ethyl]benzimidazol-1-yl]propanoic acid

C14H16F2N2O3 — CID 103208934

IUPAC3-[2-[2-(2,2-difluoroethoxy)ethyl]benzimidazol-1-yl]propanoic acid
SMILESO=C(O)CCn1c(CCOCC(F)F)nc2ccccc21
InChIInChI=1S/C14H16F2N2O3/c15-12(16)9-21-8-6-13-17-10-3-1-2-4-11(10)18(13)7-5-14(19)20/h1-4,12H,5-9H2,(H,19,20)
InChIKeyUTRWIOCIVKVNDZ-UHFFFAOYSA-N
MW298.29 g/mol
LogP2.34
Rot. Bonds8

About 3-[2-[2-(2,2-difluoroethoxy)ethyl]benzimidazol-1-yl]propanoic acid

3-[2-[2-(2,2-difluoroethoxy)ethyl]benzimidazol-1-yl]propanoic acid (PubChem CID 103208934) has the molecular formula C14H16F2N2O3 and a molecular weight of 298.29 g/mol. Its IUPAC name is 3-[2-[2-(2,2-difluoroethoxy)ethyl]benzimidazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-(2,2-difluoroethoxy)ethyl]benzimidazol-1-yl]propanoic acid
PubChem CID103208934
Molecular FormulaC14H16F2N2O3
Molecular Weight298.29 g/mol
Exact Mass298.11
IUPAC Name3-[2-[2-(2,2-difluoroethoxy)ethyl]benzimidazol-1-yl]propanoic acid
SMILESO=C(O)CCn1c(CCOCC(F)F)nc2ccccc21
InChIInChI=1S/C14H16F2N2O3/c15-12(16)9-21-8-6-13-17-10-3-1-2-4-11(10)18(13)7-5-14(19)20/h1-4,12H,5-9H2,(H,19,20)
InChIKeyUTRWIOCIVKVNDZ-UHFFFAOYSA-N
XLogP2.34
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[2-(2-phenylethyl)benzimidazol-1-yl]propanoic acid
CID 82144764
2-(chloromethyl)-1-[2-(2,2-difluoroethoxy)ethyl]benzimidazole
CID 114128388
3-(2-ethylbenzimidazol-1-yl)propanoic acid chloride
CID 53347020
4-(2-propylbenzimidazol-1-yl)butanoic acid
CID 46784588
3-[2-(diethylaminomethyl)benzimidazol-1-yl]propanoic acid
CID 82310964
3-[5,6-difluoro-2-(2-methoxyethyl)benzimidazol-1-yl]propanoic acid
CID 62805309
3-[2-[(2,3-dimethylphenoxy)methyl]benzimidazol-1-yl]propanoic acid
CID 82144857
3-(3-methyl-2-oxoquinoxalin-1-yl)propanoic acid
CID 62374383
3-(2-cyclopropylbenzimidazol-1-yl)propanoic acid
CID 28752852
4-[2-(benzimidazol-1-ylmethyl)benzimidazol-1-yl]butanoic acid
CID 142757356
3-[1-[[chlorooxy(hydroxy)phosphoryl]methyl]benzimidazol-2-yl]propanoic acid
CID 66704512
3-[2-(5-fluoro-2-pyridinyl)benzimidazol-1-yl]propanoic acid
CID 104639133

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(2,2-difluoroethoxy)ethyl]benzimidazol-1-yl]propanoic acid?
The IUPAC name of 3-[2-[2-(2,2-difluoroethoxy)ethyl]benzimidazol-1-yl]propanoic acid (CID 103208934) is 3-[2-[2-(2,2-difluoroethoxy)ethyl]benzimidazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[2-[2-(2,2-difluoroethoxy)ethyl]benzimidazol-1-yl]propanoic acid?
The canonical SMILES for 3-[2-[2-(2,2-difluoroethoxy)ethyl]benzimidazol-1-yl]propanoic acid is O=C(O)CCn1c(CCOCC(F)F)nc2ccccc21.
What is the InChIKey of 3-[2-[2-(2,2-difluoroethoxy)ethyl]benzimidazol-1-yl]propanoic acid?
The InChIKey is UTRWIOCIVKVNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N2O3/c15-12(16)9-21-8-6-13-17-10-3-1-2-4-11(10)18(13)7-5-14(19)20/h1-4,12H,5-9H2,(H,19,20).
What are the key properties of 3-[2-[2-(2,2-difluoroethoxy)ethyl]benzimidazol-1-yl]propanoic acid?
3-[2-[2-(2,2-difluoroethoxy)ethyl]benzimidazol-1-yl]propanoic acid has a molecular weight of 298.29 g/mol, XLogP of 2.34, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(2,2-difluoroethoxy)ethyl]benzimidazol-1-yl]propanoic acid is sourced from PubChem (CID 103208934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).