trimethyl-[2-[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]oxyethyl]azanium

C14H17F3N3O2+ — CID 90716102

IUPACtrimethyl-[2-[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]oxyethyl]azanium
SMILESC[N+](C)(C)CCOC(=O)c1ccc(C2(C(F)(F)F)N=N2)cc1
InChIInChI=1S/C14H17F3N3O2/c1-20(2,3)8-9-22-12(21)10-4-6-11(7-5-10)13(18-19-13)14(15,16)17/h4-7H,8-9H2,1-3H3/q+1
InChIKeyIQGNIBHYFCIEEE-UHFFFAOYSA-N
MW316.30 g/mol
LogP2.73
Rot. Bonds5

About trimethyl-[2-[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]oxyethyl]azanium

trimethyl-[2-[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]oxyethyl]azanium (PubChem CID 90716102) has the molecular formula C14H17F3N3O2+ and a molecular weight of 316.30 g/mol. Its IUPAC name is trimethyl-[2-[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]oxyethyl]azanium.

Molecular Properties

Compound Nametrimethyl-[2-[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]oxyethyl]azanium
PubChem CID90716102
Molecular FormulaC14H17F3N3O2+
Molecular Weight316.30 g/mol
Exact Mass316.13
IUPAC Nametrimethyl-[2-[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]oxyethyl]azanium
SMILESC[N+](C)(C)CCOC(=O)c1ccc(C2(C(F)(F)F)N=N2)cc1
InChIInChI=1S/C14H17F3N3O2/c1-20(2,3)8-9-22-12(21)10-4-6-11(7-5-10)13(18-19-13)14(15,16)17/h4-7H,8-9H2,1-3H3/q+1
InChIKeyIQGNIBHYFCIEEE-UHFFFAOYSA-N
XLogP2.73
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.30
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

Methyl 4-(morpholin-4-ylmethyl)benzoate
CID 10466592
2-[Benzyl(methyl)amino]ethyl 4-methylbenzoate
CID 2175056
Fluoromethyl-[2-[4-[2-[fluoromethyl(dimethyl)azaniumyl]ethoxycarbonyl]benzoyl]oxyethyl]-dimethylazanium
CID 174161339
Methyl 4-(1-amino-2,2,2-trifluoroethyl)benzoate hydrochloride
CID 75481304
Ethyl 4-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)benzoate
CID 134955040
Ethyl 2-[(dimethylamino)methyl]-5-(trifluoromethyl)benzoate
CID 135057602
methyl 4-[(2R)-3,3,4,4-tetrafluoro-1-methylpiperidin-2-yl]benzoate
CID 168331934
5-(Trifluoromethoxy)pentyl 4-(2-azidoethyl)benzoate
CID 176438227
2-(diethylamino)ethyl 4-[(E)-1,1-difluoronon-2-enyl]benzoate
CID 177849860
Methyl 4-(3,3,4,4-tetrafluoro-1-methylpiperidin-2-yl)benzoate
CID 178338914
Methyl 4-(azidomethyl)benzoate
CID 11240942
Ethyl 4-[(dimethylamino)methyl]benzoate
CID 22244900

Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]oxyethyl]azanium?
The IUPAC name of trimethyl-[2-[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]oxyethyl]azanium (CID 90716102) is trimethyl-[2-[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]oxyethyl]azanium.
What is the SMILES notation for trimethyl-[2-[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]oxyethyl]azanium?
The canonical SMILES for trimethyl-[2-[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]oxyethyl]azanium is C[N+](C)(C)CCOC(=O)c1ccc(C2(C(F)(F)F)N=N2)cc1.
What is the InChIKey of trimethyl-[2-[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]oxyethyl]azanium?
The InChIKey is IQGNIBHYFCIEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N3O2/c1-20(2,3)8-9-22-12(21)10-4-6-11(7-5-10)13(18-19-13)14(15,16)17/h4-7H,8-9H2,1-3H3/q+1.
What are the key properties of trimethyl-[2-[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]oxyethyl]azanium?
trimethyl-[2-[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]oxyethyl]azanium has a molecular weight of 316.30 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]oxyethyl]azanium is sourced from PubChem (CID 90716102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).