[2-fluoro-4-(2-methoxy-2-oxoethyl)phenyl]-trimethylazanium

C12H17FNO2+ — CID 67592648

IUPAC[2-fluoro-4-(2-methoxy-2-oxoethyl)phenyl]-trimethylazanium
SMILESCOC(=O)Cc1ccc([N+](C)(C)C)c(F)c1
InChIInChI=1S/C12H17FNO2/c1-14(2,3)11-6-5-9(7-10(11)13)8-12(15)16-4/h5-7H,8H2,1-4H3/q+1
InChIKeyZJKUXGNSICJMHT-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.74
Rot. Bonds3

About [2-fluoro-4-(2-methoxy-2-oxoethyl)phenyl]-trimethylazanium

[2-fluoro-4-(2-methoxy-2-oxoethyl)phenyl]-trimethylazanium (PubChem CID 67592648) has the molecular formula C12H17FNO2+ and a molecular weight of 226.27 g/mol. Its IUPAC name is [2-fluoro-4-(2-methoxy-2-oxoethyl)phenyl]-trimethylazanium.

Molecular Properties

Compound Name[2-fluoro-4-(2-methoxy-2-oxoethyl)phenyl]-trimethylazanium
PubChem CID67592648
Molecular FormulaC12H17FNO2+
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name[2-fluoro-4-(2-methoxy-2-oxoethyl)phenyl]-trimethylazanium
SMILESCOC(=O)Cc1ccc([N+](C)(C)C)c(F)c1
InChIInChI=1S/C12H17FNO2/c1-14(2,3)11-6-5-9(7-10(11)13)8-12(15)16-4/h5-7H,8H2,1-4H3/q+1
InChIKeyZJKUXGNSICJMHT-UHFFFAOYSA-N
XLogP1.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.74
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-fluoro-4-(2-methoxy-2-oxoethyl)benzoic acid
CID 163291974
methyl 2-(4-acetyl-3-fluorophenyl)acetate
CID 121231971
[2-fluoro-5-(2-methoxy-2-oxoethyl)phenyl]boronic acid
CID 130058671
methyl 5-(3,4-difluorophenyl)-4-oxopentanoate
CID 63899481
methyl 2-[3-bromo-4-(trifluoromethyl)phenyl]acetate
CID 126597178
methyl 2-(2,4,6-trifluorophenyl)acetate
CID 66608247
methyl 2-[7-(2-methoxy-2-oxoethyl)thianthren-2-yl]acetate
CID 19906740
methyl 2-[4-amino-3-(2-methoxy-2-oxoethyl)phenyl]acetate
CID 19356382
2-[4-fluoro-3-(trifluoromethoxy)phenyl]acetic acid;methyl 2-[4-fluoro-3-(trifluoromethoxy)phenyl]acetate
CID 158311661
methyl 2-[3-(2,2-dimethylpropanethioylamino)-4-fluorophenyl]acetate
CID 18613626
methyl 2-(4-methylsulfanylphenyl)acetate
CID 12067662
methyl 2-(2-propan-2-yl-2,3-dihydro-1H-inden-5-yl)acetate
CID 70603938

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-(2-methoxy-2-oxoethyl)phenyl]-trimethylazanium?
The IUPAC name of [2-fluoro-4-(2-methoxy-2-oxoethyl)phenyl]-trimethylazanium (CID 67592648) is [2-fluoro-4-(2-methoxy-2-oxoethyl)phenyl]-trimethylazanium.
What is the SMILES notation for [2-fluoro-4-(2-methoxy-2-oxoethyl)phenyl]-trimethylazanium?
The canonical SMILES for [2-fluoro-4-(2-methoxy-2-oxoethyl)phenyl]-trimethylazanium is COC(=O)Cc1ccc([N+](C)(C)C)c(F)c1.
What is the InChIKey of [2-fluoro-4-(2-methoxy-2-oxoethyl)phenyl]-trimethylazanium?
The InChIKey is ZJKUXGNSICJMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FNO2/c1-14(2,3)11-6-5-9(7-10(11)13)8-12(15)16-4/h5-7H,8H2,1-4H3/q+1.
What are the key properties of [2-fluoro-4-(2-methoxy-2-oxoethyl)phenyl]-trimethylazanium?
[2-fluoro-4-(2-methoxy-2-oxoethyl)phenyl]-trimethylazanium has a molecular weight of 226.27 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-(2-methoxy-2-oxoethyl)phenyl]-trimethylazanium is sourced from PubChem (CID 67592648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).