methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-[(1-propyltetrazol-5-yl)methyl]azanium

C14H18F3N6O+ — CID 8550561

IUPACmethyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-[(1-propyltetrazol-5-yl)methyl]azanium
SMILESCCCn1nnnc1C[NH+](C)CC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C14H17F3N6O/c1-3-6-23-11(19-20-21-23)7-22(2)8-12(24)18-10-5-4-9(15)13(16)14(10)17/h4-5H,3,6-8H2,1-2H3,(H,18,24)/p+1
InChIKeyWHEKELFDBCWIAG-UHFFFAOYSA-O
MW343.33 g/mol
LogP0.15
Rot. Bonds7

About methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-[(1-propyltetrazol-5-yl)methyl]azanium

methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-[(1-propyltetrazol-5-yl)methyl]azanium (PubChem CID 8550561) has the molecular formula C14H18F3N6O+ and a molecular weight of 343.33 g/mol. Its IUPAC name is methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-[(1-propyltetrazol-5-yl)methyl]azanium.

Molecular Properties

Compound Namemethyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-[(1-propyltetrazol-5-yl)methyl]azanium
PubChem CID8550561
Molecular FormulaC14H18F3N6O+
Molecular Weight343.33 g/mol
Exact Mass343.15
IUPAC Namemethyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-[(1-propyltetrazol-5-yl)methyl]azanium
SMILESCCCn1nnnc1C[NH+](C)CC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C14H17F3N6O/c1-3-6-23-11(19-20-21-23)7-22(2)8-12(24)18-10-5-4-9(15)13(16)14(10)17/h4-5H,3,6-8H2,1-2H3,(H,18,24)/p+1
InChIKeyWHEKELFDBCWIAG-UHFFFAOYSA-O
XLogP0.15
TPSA77.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.33
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-[(1-propyltetrazol-5-yl)methyl]azanium?
The IUPAC name of methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-[(1-propyltetrazol-5-yl)methyl]azanium (CID 8550561) is methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-[(1-propyltetrazol-5-yl)methyl]azanium.
What is the SMILES notation for methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-[(1-propyltetrazol-5-yl)methyl]azanium?
The canonical SMILES for methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-[(1-propyltetrazol-5-yl)methyl]azanium is CCCn1nnnc1C[NH+](C)CC(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-[(1-propyltetrazol-5-yl)methyl]azanium?
The InChIKey is WHEKELFDBCWIAG-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H17F3N6O/c1-3-6-23-11(19-20-21-23)7-22(2)8-12(24)18-10-5-4-9(15)13(16)14(10)17/h4-5H,3,6-8H2,1-2H3,(H,18,24)/p+1.
What are the key properties of methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-[(1-propyltetrazol-5-yl)methyl]azanium?
methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-[(1-propyltetrazol-5-yl)methyl]azanium has a molecular weight of 343.33 g/mol, XLogP of 0.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-[(1-propyltetrazol-5-yl)methyl]azanium is sourced from PubChem (CID 8550561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).