(2-fluoro-4-methoxycarbonylphenyl)-trimethylazanium

C11H15FNO2+ — CID 59847662

IUPAC(2-fluoro-4-methoxycarbonylphenyl)-trimethylazanium
SMILESCOC(=O)c1ccc([N+](C)(C)C)c(F)c1
InChIInChI=1S/C11H15FNO2/c1-13(2,3)10-6-5-8(7-9(10)12)11(14)15-4/h5-7H,1-4H3/q+1
InChIKeyVGFBIYSTEYTQMQ-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.81
Rot. Bonds2

About (2-fluoro-4-methoxycarbonylphenyl)-trimethylazanium

(2-fluoro-4-methoxycarbonylphenyl)-trimethylazanium (PubChem CID 59847662) has the molecular formula C11H15FNO2+ and a molecular weight of 212.24 g/mol. Its IUPAC name is (2-fluoro-4-methoxycarbonylphenyl)-trimethylazanium.

Molecular Properties

Compound Name(2-fluoro-4-methoxycarbonylphenyl)-trimethylazanium
PubChem CID59847662
Molecular FormulaC11H15FNO2+
Molecular Weight212.24 g/mol
Exact Mass212.11
IUPAC Name(2-fluoro-4-methoxycarbonylphenyl)-trimethylazanium
SMILESCOC(=O)c1ccc([N+](C)(C)C)c(F)c1
InChIInChI=1S/C11H15FNO2/c1-13(2,3)10-6-5-8(7-9(10)12)11(14)15-4/h5-7H,1-4H3/q+1
InChIKeyVGFBIYSTEYTQMQ-UHFFFAOYSA-N
XLogP1.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethylpropane;ethane;methyl 3-fluoro-4-hydroxybenzoate
CID 144796029
methyl 3-fluoro-4-isocyanobenzoate
CID 55265438
methyl 3-fluoro-4-prop-1-en-2-ylbenzoate
CID 118196123
methyl 3-fluoro-4-(3,4,5-trifluorophenyl)benzoate
CID 151858765
methyl 4-(carbamoylamino)-3-fluorobenzoate
CID 142338466
methyl 3,5-difluoro-4-methylbenzoate
CID 91655032
2-(2-fluoro-4-methoxycarbonylphenyl)propanoic acid
CID 117324862
4-(2-fluoro-4-methoxycarbonylphenyl)benzoic acid
CID 53218416
methyl 3-fluoro-4-(2-hydroxypropyl)benzoate
CID 117302793
methyl 4-(cyclopropylamino)-3-fluorobenzoate
CID 139271670
methyl 3-fluoro-4-[(E)-N-methoxy-C-methylcarbonimidoyl]benzoate
CID 135057467
methyl 3-fluoro-4-(3-oxoprop-1-enyl)benzoate
CID 169459511

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-4-methoxycarbonylphenyl)-trimethylazanium?
The IUPAC name of (2-fluoro-4-methoxycarbonylphenyl)-trimethylazanium (CID 59847662) is (2-fluoro-4-methoxycarbonylphenyl)-trimethylazanium.
What is the SMILES notation for (2-fluoro-4-methoxycarbonylphenyl)-trimethylazanium?
The canonical SMILES for (2-fluoro-4-methoxycarbonylphenyl)-trimethylazanium is COC(=O)c1ccc([N+](C)(C)C)c(F)c1.
What is the InChIKey of (2-fluoro-4-methoxycarbonylphenyl)-trimethylazanium?
The InChIKey is VGFBIYSTEYTQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FNO2/c1-13(2,3)10-6-5-8(7-9(10)12)11(14)15-4/h5-7H,1-4H3/q+1.
What are the key properties of (2-fluoro-4-methoxycarbonylphenyl)-trimethylazanium?
(2-fluoro-4-methoxycarbonylphenyl)-trimethylazanium has a molecular weight of 212.24 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-4-methoxycarbonylphenyl)-trimethylazanium is sourced from PubChem (CID 59847662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).