benzotriazol-1-yl 5-amino-4-chloro-2-fluorobenzoate

C13H8ClFN4O2 — CID 86668222

IUPACbenzotriazol-1-yl 5-amino-4-chloro-2-fluorobenzoate
SMILESNc1cc(C(=O)On2nnc3ccccc32)c(F)cc1Cl
InChIInChI=1S/C13H8ClFN4O2/c14-8-6-9(15)7(5-10(8)16)13(20)21-19-12-4-2-1-3-11(12)17-18-19/h1-6H,16H2
InChIKeyAHXXDTJQFHPISG-UHFFFAOYSA-N
MW306.68 g/mol
LogP2.08
Rot. Bonds2

About benzotriazol-1-yl 5-amino-4-chloro-2-fluorobenzoate

benzotriazol-1-yl 5-amino-4-chloro-2-fluorobenzoate (PubChem CID 86668222) has the molecular formula C13H8ClFN4O2 and a molecular weight of 306.68 g/mol. Its IUPAC name is benzotriazol-1-yl 5-amino-4-chloro-2-fluorobenzoate.

Molecular Properties

Compound Namebenzotriazol-1-yl 5-amino-4-chloro-2-fluorobenzoate
PubChem CID86668222
Molecular FormulaC13H8ClFN4O2
Molecular Weight306.68 g/mol
Exact Mass306.03
IUPAC Namebenzotriazol-1-yl 5-amino-4-chloro-2-fluorobenzoate
SMILESNc1cc(C(=O)On2nnc3ccccc32)c(F)cc1Cl
InChIInChI=1S/C13H8ClFN4O2/c14-8-6-9(15)7(5-10(8)16)13(20)21-19-12-4-2-1-3-11(12)17-18-19/h1-6H,16H2
InChIKeyAHXXDTJQFHPISG-UHFFFAOYSA-N
XLogP2.08
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.68
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl 5-amino-4-chloro-2-fluorobenzoate?
The IUPAC name of benzotriazol-1-yl 5-amino-4-chloro-2-fluorobenzoate (CID 86668222) is benzotriazol-1-yl 5-amino-4-chloro-2-fluorobenzoate.
What is the SMILES notation for benzotriazol-1-yl 5-amino-4-chloro-2-fluorobenzoate?
The canonical SMILES for benzotriazol-1-yl 5-amino-4-chloro-2-fluorobenzoate is Nc1cc(C(=O)On2nnc3ccccc32)c(F)cc1Cl.
What is the InChIKey of benzotriazol-1-yl 5-amino-4-chloro-2-fluorobenzoate?
The InChIKey is AHXXDTJQFHPISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClFN4O2/c14-8-6-9(15)7(5-10(8)16)13(20)21-19-12-4-2-1-3-11(12)17-18-19/h1-6H,16H2.
What are the key properties of benzotriazol-1-yl 5-amino-4-chloro-2-fluorobenzoate?
benzotriazol-1-yl 5-amino-4-chloro-2-fluorobenzoate has a molecular weight of 306.68 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl 5-amino-4-chloro-2-fluorobenzoate is sourced from PubChem (CID 86668222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).