3-[2-(cyclobutylmethyl)-5,6-difluorobenzimidazol-1-yl]propanoic acid

C15H16F2N2O2 — CID 103164563

IUPAC3-[2-(cyclobutylmethyl)-5,6-difluorobenzimidazol-1-yl]propanoic acid
SMILESO=C(O)CCn1c(CC2CCC2)nc2cc(F)c(F)cc21
InChIInChI=1S/C15H16F2N2O2/c16-10-7-12-13(8-11(10)17)19(5-4-15(20)21)14(18-12)6-9-2-1-3-9/h7-9H,1-6H2,(H,20,21)
InChIKeySMGHDTOCKYIIQH-UHFFFAOYSA-N
MW294.30 g/mol
LogP3.13
Rot. Bonds5

About 3-[2-(cyclobutylmethyl)-5,6-difluorobenzimidazol-1-yl]propanoic acid

3-[2-(cyclobutylmethyl)-5,6-difluorobenzimidazol-1-yl]propanoic acid (PubChem CID 103164563) has the molecular formula C15H16F2N2O2 and a molecular weight of 294.30 g/mol. Its IUPAC name is 3-[2-(cyclobutylmethyl)-5,6-difluorobenzimidazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(cyclobutylmethyl)-5,6-difluorobenzimidazol-1-yl]propanoic acid
PubChem CID103164563
Molecular FormulaC15H16F2N2O2
Molecular Weight294.30 g/mol
Exact Mass294.12
IUPAC Name3-[2-(cyclobutylmethyl)-5,6-difluorobenzimidazol-1-yl]propanoic acid
SMILESO=C(O)CCn1c(CC2CCC2)nc2cc(F)c(F)cc21
InChIInChI=1S/C15H16F2N2O2/c16-10-7-12-13(8-11(10)17)19(5-4-15(20)21)14(18-12)6-9-2-1-3-9/h7-9H,1-6H2,(H,20,21)
InChIKeySMGHDTOCKYIIQH-UHFFFAOYSA-N
XLogP3.13
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[5,6-difluoro-2-(4-hydroxybutyl)benzimidazol-1-yl]propanoic acid
CID 79193832
3-[5,6-difluoro-2-(2-methoxyethyl)benzimidazol-1-yl]propanoic acid
CID 62805309
3-[5,6-difluoro-2-(2-methylcyclopropyl)benzimidazol-1-yl]propanoic acid
CID 62803528
3-(5,6-difluoro-2-phenylbenzimidazol-1-yl)propanoic acid
CID 82146187
3-(5,6-difluoro-2-pentan-3-ylbenzimidazol-1-yl)propanoic acid
CID 62803527
4-(2-butyl-5,6-difluorobenzimidazol-1-yl)butanoic acid
CID 82150067
2-[2-(cyclopropylmethyl)-5,6-dimethylbenzimidazol-1-yl]acetic acid
CID 62335822
4-(2-amino-5,6-difluorobenzimidazol-1-yl)butanoic acid
CID 82359205
3-[5,6-difluoro-2-(thiadiazol-4-yl)benzimidazol-1-yl]propanoic acid
CID 65216110
3-[5,6-dichloro-2-(methoxymethyl)benzimidazol-1-yl]propanoic acid
CID 82003895
2-[1-(cyclobutylmethyl)-6-fluoro-5-iodobenzimidazol-2-yl]sulfanylacetic acid
CID 66100974
3-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-cyclopropylpropanamide
CID 79377835

Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclobutylmethyl)-5,6-difluorobenzimidazol-1-yl]propanoic acid?
The IUPAC name of 3-[2-(cyclobutylmethyl)-5,6-difluorobenzimidazol-1-yl]propanoic acid (CID 103164563) is 3-[2-(cyclobutylmethyl)-5,6-difluorobenzimidazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[2-(cyclobutylmethyl)-5,6-difluorobenzimidazol-1-yl]propanoic acid?
The canonical SMILES for 3-[2-(cyclobutylmethyl)-5,6-difluorobenzimidazol-1-yl]propanoic acid is O=C(O)CCn1c(CC2CCC2)nc2cc(F)c(F)cc21.
What is the InChIKey of 3-[2-(cyclobutylmethyl)-5,6-difluorobenzimidazol-1-yl]propanoic acid?
The InChIKey is SMGHDTOCKYIIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N2O2/c16-10-7-12-13(8-11(10)17)19(5-4-15(20)21)14(18-12)6-9-2-1-3-9/h7-9H,1-6H2,(H,20,21).
What are the key properties of 3-[2-(cyclobutylmethyl)-5,6-difluorobenzimidazol-1-yl]propanoic acid?
3-[2-(cyclobutylmethyl)-5,6-difluorobenzimidazol-1-yl]propanoic acid has a molecular weight of 294.30 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclobutylmethyl)-5,6-difluorobenzimidazol-1-yl]propanoic acid is sourced from PubChem (CID 103164563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).