[6-[2-(azetidin-3-yl)tetrazol-5-yl]-3-methyl-2-nitrophenyl] 2,2,2-trifluoroacetate

C13H11F3N6O4 — CID 171655776

IUPAC[6-[2-(azetidin-3-yl)tetrazol-5-yl]-3-methyl-2-nitrophenyl] 2,2,2-trifluoroacetate
SMILESCc1ccc(-c2nnn(C3CNC3)n2)c(OC(=O)C(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C13H11F3N6O4/c1-6-2-3-8(11-18-20-21(19-11)7-4-17-5-7)10(9(6)22(24)25)26-12(23)13(14,15)16/h2-3,7,17H,4-5H2,1H3
InChIKeyFCBLMGSCPGGCMU-UHFFFAOYSA-N
MW372.26 g/mol
LogP1.17
Rot. Bonds4

About [6-[2-(azetidin-3-yl)tetrazol-5-yl]-3-methyl-2-nitrophenyl] 2,2,2-trifluoroacetate

[6-[2-(azetidin-3-yl)tetrazol-5-yl]-3-methyl-2-nitrophenyl] 2,2,2-trifluoroacetate (PubChem CID 171655776) has the molecular formula C13H11F3N6O4 and a molecular weight of 372.26 g/mol. Its IUPAC name is [6-[2-(azetidin-3-yl)tetrazol-5-yl]-3-methyl-2-nitrophenyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[6-[2-(azetidin-3-yl)tetrazol-5-yl]-3-methyl-2-nitrophenyl] 2,2,2-trifluoroacetate
PubChem CID171655776
Molecular FormulaC13H11F3N6O4
Molecular Weight372.26 g/mol
Exact Mass372.08
IUPAC Name[6-[2-(azetidin-3-yl)tetrazol-5-yl]-3-methyl-2-nitrophenyl] 2,2,2-trifluoroacetate
SMILESCc1ccc(-c2nnn(C3CNC3)n2)c(OC(=O)C(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C13H11F3N6O4/c1-6-2-3-8(11-18-20-21(19-11)7-4-17-5-7)10(9(6)22(24)25)26-12(23)13(14,15)16/h2-3,7,17H,4-5H2,1H3
InChIKeyFCBLMGSCPGGCMU-UHFFFAOYSA-N
XLogP1.17
TPSA125.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.26
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-[2-(azetidin-3-yl)tetrazol-5-yl]-3-methyl-2-nitrophenyl] 2,2,2-trifluoroacetate?
The IUPAC name of [6-[2-(azetidin-3-yl)tetrazol-5-yl]-3-methyl-2-nitrophenyl] 2,2,2-trifluoroacetate (CID 171655776) is [6-[2-(azetidin-3-yl)tetrazol-5-yl]-3-methyl-2-nitrophenyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [6-[2-(azetidin-3-yl)tetrazol-5-yl]-3-methyl-2-nitrophenyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [6-[2-(azetidin-3-yl)tetrazol-5-yl]-3-methyl-2-nitrophenyl] 2,2,2-trifluoroacetate is Cc1ccc(-c2nnn(C3CNC3)n2)c(OC(=O)C(F)(F)F)c1[N+](=O)[O-].
What is the InChIKey of [6-[2-(azetidin-3-yl)tetrazol-5-yl]-3-methyl-2-nitrophenyl] 2,2,2-trifluoroacetate?
The InChIKey is FCBLMGSCPGGCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N6O4/c1-6-2-3-8(11-18-20-21(19-11)7-4-17-5-7)10(9(6)22(24)25)26-12(23)13(14,15)16/h2-3,7,17H,4-5H2,1H3.
What are the key properties of [6-[2-(azetidin-3-yl)tetrazol-5-yl]-3-methyl-2-nitrophenyl] 2,2,2-trifluoroacetate?
[6-[2-(azetidin-3-yl)tetrazol-5-yl]-3-methyl-2-nitrophenyl] 2,2,2-trifluoroacetate has a molecular weight of 372.26 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-(azetidin-3-yl)tetrazol-5-yl]-3-methyl-2-nitrophenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 171655776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).