[1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate

C18H17FN4O3 — CID 18083223

IUPAC[1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate
SMILESCCn1nnc2cc(C(=O)OC(C)C(=O)Nc3ccccc3F)ccc21
InChIInChI=1S/C18H17FN4O3/c1-3-23-16-9-8-12(10-15(16)21-22-23)18(25)26-11(2)17(24)20-14-7-5-4-6-13(14)19/h4-11H,3H2,1-2H3,(H,20,24)
InChIKeyPTLVBQVKKPJJES-UHFFFAOYSA-N
MW356.36 g/mol
LogP2.77
Rot. Bonds5

About [1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate

[1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate (PubChem CID 18083223) has the molecular formula C18H17FN4O3 and a molecular weight of 356.36 g/mol. Its IUPAC name is [1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate.

Molecular Properties

Compound Name[1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate
PubChem CID18083223
Molecular FormulaC18H17FN4O3
Molecular Weight356.36 g/mol
Exact Mass356.13
IUPAC Name[1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate
SMILESCCn1nnc2cc(C(=O)OC(C)C(=O)Nc3ccccc3F)ccc21
InChIInChI=1S/C18H17FN4O3/c1-3-23-16-9-8-12(10-15(16)21-22-23)18(25)26-11(2)17(24)20-14-7-5-4-6-13(14)19/h4-11H,3H2,1-2H3,(H,20,24)
InChIKeyPTLVBQVKKPJJES-UHFFFAOYSA-N
XLogP2.77
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.36
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate
CID 7806004
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate
CID 7805925
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate
CID 7805749
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate
CID 8673790
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate
CID 7805997
[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7805841
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate
CID 18083147
[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate
CID 7805959
N-(2-fluorophenyl)-1-propylbenzotriazole-5-carboxamide
CID 53051721
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] benzoate
CID 2516964
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate
CID 7805976
[1-(2-fluoroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 23831746

Frequently Asked Questions

What is the IUPAC name of [1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate?
The IUPAC name of [1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate (CID 18083223) is [1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate.
What is the SMILES notation for [1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate?
The canonical SMILES for [1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate is CCn1nnc2cc(C(=O)OC(C)C(=O)Nc3ccccc3F)ccc21.
What is the InChIKey of [1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate?
The InChIKey is PTLVBQVKKPJJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O3/c1-3-23-16-9-8-12(10-15(16)21-22-23)18(25)26-11(2)17(24)20-14-7-5-4-6-13(14)19/h4-11H,3H2,1-2H3,(H,20,24).
What are the key properties of [1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate?
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate has a molecular weight of 356.36 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate is sourced from PubChem (CID 18083223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).