4-[(4-fluoro-1-methylbenzimidazol-2-yl)amino]butanoic acid

C12H14FN3O2 — CID 122058454

IUPAC4-[(4-fluoro-1-methylbenzimidazol-2-yl)amino]butanoic acid
SMILESCn1c(NCCCC(=O)O)nc2c(F)cccc21
InChIInChI=1S/C12H14FN3O2/c1-16-9-5-2-4-8(13)11(9)15-12(16)14-7-3-6-10(17)18/h2,4-5H,3,6-7H2,1H3,(H,14,15)(H,17,18)
InChIKeyUJELBFKLNIDTIY-UHFFFAOYSA-N
MW251.26 g/mol
LogP1.99
Rot. Bonds5

About 4-[(4-fluoro-1-methylbenzimidazol-2-yl)amino]butanoic acid

4-[(4-fluoro-1-methylbenzimidazol-2-yl)amino]butanoic acid (PubChem CID 122058454) has the molecular formula C12H14FN3O2 and a molecular weight of 251.26 g/mol. Its IUPAC name is 4-[(4-fluoro-1-methylbenzimidazol-2-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(4-fluoro-1-methylbenzimidazol-2-yl)amino]butanoic acid
PubChem CID122058454
Molecular FormulaC12H14FN3O2
Molecular Weight251.26 g/mol
Exact Mass251.11
IUPAC Name4-[(4-fluoro-1-methylbenzimidazol-2-yl)amino]butanoic acid
SMILESCn1c(NCCCC(=O)O)nc2c(F)cccc21
InChIInChI=1S/C12H14FN3O2/c1-16-9-5-2-4-8(13)11(9)15-12(16)14-7-3-6-10(17)18/h2,4-5H,3,6-7H2,1H3,(H,14,15)(H,17,18)
InChIKeyUJELBFKLNIDTIY-UHFFFAOYSA-N
XLogP1.99
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2,6-difluoroanilino)butanoic acid
CID 28974618
4-(4-fluoro-1-propan-2-ylbenzimidazol-2-yl)butanoic acid
CID 54919931
4-[(8-fluoroquinazolin-4-yl)amino]butanoic acid
CID 122058507
(2R)-2-amino-N-(4-fluoro-1-methylbenzimidazol-2-yl)propanamide
CID 119338786
4-[(8-fluoroquinoline-2-carbonyl)amino]butanoic acid
CID 110464541
2-[(7-fluoro-1-methylbenzimidazol-2-yl)amino]acetic acid
CID 83838990
3-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethylamino]-2-methyl-3-oxopropanoic acid
CID 122065547
5-(4-fluoroindol-1-yl)pentanoic acid
CID 82792502
ethyl 4-fluoro-1-methylbenzimidazole-2-carboxylate
CID 63357720
4-[3-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethylamino]-3-oxopropyl]benzoic acid
CID 119184720
2-[(4-fluoro-1-propan-2-ylbenzimidazol-2-yl)methylsulfanyl]acetic acid
CID 113427889
1-ethyl-4-fluorobenzimidazole-2-carboxylic acid
CID 124927269

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluoro-1-methylbenzimidazol-2-yl)amino]butanoic acid?
The IUPAC name of 4-[(4-fluoro-1-methylbenzimidazol-2-yl)amino]butanoic acid (CID 122058454) is 4-[(4-fluoro-1-methylbenzimidazol-2-yl)amino]butanoic acid.
What is the SMILES notation for 4-[(4-fluoro-1-methylbenzimidazol-2-yl)amino]butanoic acid?
The canonical SMILES for 4-[(4-fluoro-1-methylbenzimidazol-2-yl)amino]butanoic acid is Cn1c(NCCCC(=O)O)nc2c(F)cccc21.
What is the InChIKey of 4-[(4-fluoro-1-methylbenzimidazol-2-yl)amino]butanoic acid?
The InChIKey is UJELBFKLNIDTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O2/c1-16-9-5-2-4-8(13)11(9)15-12(16)14-7-3-6-10(17)18/h2,4-5H,3,6-7H2,1H3,(H,14,15)(H,17,18).
What are the key properties of 4-[(4-fluoro-1-methylbenzimidazol-2-yl)amino]butanoic acid?
4-[(4-fluoro-1-methylbenzimidazol-2-yl)amino]butanoic acid has a molecular weight of 251.26 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluoro-1-methylbenzimidazol-2-yl)amino]butanoic acid is sourced from PubChem (CID 122058454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).