4-(5,6-difluorobenzotriazol-1-yl)butanoic acid

C10H9F2N3O2 — CID 82147401

IUPAC4-(5,6-difluorobenzotriazol-1-yl)butanoic acid
SMILESO=C(O)CCCn1nnc2cc(F)c(F)cc21
InChIInChI=1S/C10H9F2N3O2/c11-6-4-8-9(5-7(6)12)15(14-13-8)3-1-2-10(16)17/h4-5H,1-3H2,(H,16,17)
InChIKeyRJVUJQHYAJPWMX-UHFFFAOYSA-N
MW241.20 g/mol
LogP1.57
Rot. Bonds4

About 4-(5,6-difluorobenzotriazol-1-yl)butanoic acid

4-(5,6-difluorobenzotriazol-1-yl)butanoic acid (PubChem CID 82147401) has the molecular formula C10H9F2N3O2 and a molecular weight of 241.20 g/mol. Its IUPAC name is 4-(5,6-difluorobenzotriazol-1-yl)butanoic acid.

Molecular Properties

Compound Name4-(5,6-difluorobenzotriazol-1-yl)butanoic acid
PubChem CID82147401
Molecular FormulaC10H9F2N3O2
Molecular Weight241.20 g/mol
Exact Mass241.07
IUPAC Name4-(5,6-difluorobenzotriazol-1-yl)butanoic acid
SMILESO=C(O)CCCn1nnc2cc(F)c(F)cc21
InChIInChI=1S/C10H9F2N3O2/c11-6-4-8-9(5-7(6)12)15(14-13-8)3-1-2-10(16)17/h4-5H,1-3H2,(H,16,17)
InChIKeyRJVUJQHYAJPWMX-UHFFFAOYSA-N
XLogP1.57
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.20
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

18-(benzotriazol-1-yl)octadecanoic acid
CID 19873915
4-(2-amino-5,6-difluorobenzimidazol-1-yl)butanoic acid
CID 82359205
4-(2-butyl-5,6-difluorobenzimidazol-1-yl)butanoic acid
CID 82150067
4-[5-(2,4,6-trifluorophenyl)tetrazol-1-yl]butanoic acid
CID 66046763
3-[(1-butylbenzotriazol-5-yl)-ethylamino]propanoic acid
CID 117099489
1-(5,6-difluorobenzotriazol-1-yl)-2-methylpropan-2-amine
CID 82146959
sodium 4-(6-methylbenzotriazol-1-yl)butanoate
CID 165382452
4-[5-[(2-fluorophenyl)methyl]tetrazol-1-yl]butanoic acid
CID 66047470
4-[5-(4-bromo-2-fluorophenyl)tetrazol-1-yl]butanoic acid
CID 66045097
4-[5-(3-bromo-4-fluorophenyl)tetrazol-1-yl]butanoic acid
CID 114020246
3-[5,6-difluoro-2-(4-hydroxybutyl)benzimidazol-1-yl]propanoic acid
CID 79193832
3-[5-[carboxymethyl(methyl)amino]benzotriazol-1-yl]propanoic acid
CID 117099552

Frequently Asked Questions

What is the IUPAC name of 4-(5,6-difluorobenzotriazol-1-yl)butanoic acid?
The IUPAC name of 4-(5,6-difluorobenzotriazol-1-yl)butanoic acid (CID 82147401) is 4-(5,6-difluorobenzotriazol-1-yl)butanoic acid.
What is the SMILES notation for 4-(5,6-difluorobenzotriazol-1-yl)butanoic acid?
The canonical SMILES for 4-(5,6-difluorobenzotriazol-1-yl)butanoic acid is O=C(O)CCCn1nnc2cc(F)c(F)cc21.
What is the InChIKey of 4-(5,6-difluorobenzotriazol-1-yl)butanoic acid?
The InChIKey is RJVUJQHYAJPWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2N3O2/c11-6-4-8-9(5-7(6)12)15(14-13-8)3-1-2-10(16)17/h4-5H,1-3H2,(H,16,17).
What are the key properties of 4-(5,6-difluorobenzotriazol-1-yl)butanoic acid?
4-(5,6-difluorobenzotriazol-1-yl)butanoic acid has a molecular weight of 241.20 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,6-difluorobenzotriazol-1-yl)butanoic acid is sourced from PubChem (CID 82147401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).