[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-(tetrazol-1-yl)benzoate

C17H12F3N5O3 — CID 18080809

IUPAC[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-(tetrazol-1-yl)benzoate
SMILESCC(OC(=O)c1cccc(-n2cnnn2)c1)C(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C17H12F3N5O3/c1-9(16(26)22-13-6-5-12(18)14(19)15(13)20)28-17(27)10-3-2-4-11(7-10)25-8-21-23-24-25/h2-9H,1H3,(H,22,26)
InChIKeyVXPCYMHDZPOSIN-UHFFFAOYSA-N
MW391.31 g/mol
LogP2.26
Rot. Bonds5

About [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-(tetrazol-1-yl)benzoate

[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-(tetrazol-1-yl)benzoate (PubChem CID 18080809) has the molecular formula C17H12F3N5O3 and a molecular weight of 391.31 g/mol. Its IUPAC name is [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-(tetrazol-1-yl)benzoate.

Molecular Properties

Compound Name[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-(tetrazol-1-yl)benzoate
PubChem CID18080809
Molecular FormulaC17H12F3N5O3
Molecular Weight391.31 g/mol
Exact Mass391.09
IUPAC Name[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-(tetrazol-1-yl)benzoate
SMILESCC(OC(=O)c1cccc(-n2cnnn2)c1)C(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C17H12F3N5O3/c1-9(16(26)22-13-6-5-12(18)14(19)15(13)20)28-17(27)10-3-2-4-11(7-10)25-8-21-23-24-25/h2-9H,1H3,(H,22,26)
InChIKeyVXPCYMHDZPOSIN-UHFFFAOYSA-N
XLogP2.26
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.31
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-(tetrazol-1-yl)benzoate?
The IUPAC name of [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-(tetrazol-1-yl)benzoate (CID 18080809) is [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-(tetrazol-1-yl)benzoate.
What is the SMILES notation for [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-(tetrazol-1-yl)benzoate?
The canonical SMILES for [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-(tetrazol-1-yl)benzoate is CC(OC(=O)c1cccc(-n2cnnn2)c1)C(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-(tetrazol-1-yl)benzoate?
The InChIKey is VXPCYMHDZPOSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N5O3/c1-9(16(26)22-13-6-5-12(18)14(19)15(13)20)28-17(27)10-3-2-4-11(7-10)25-8-21-23-24-25/h2-9H,1H3,(H,22,26).
What are the key properties of [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-(tetrazol-1-yl)benzoate?
[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-(tetrazol-1-yl)benzoate has a molecular weight of 391.31 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-(tetrazol-1-yl)benzoate is sourced from PubChem (CID 18080809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).