fluoromethyl-[2-[4-[2-[fluoromethyl(dimethyl)azaniumyl]ethoxycarbonyl]benzoyl]oxyethyl]-dimethylazanium

C18H28F2N2O4+2 — CID 174161339

IUPACfluoromethyl-[2-[4-[2-[fluoromethyl(dimethyl)azaniumyl]ethoxycarbonyl]benzoyl]oxyethyl]-dimethylazanium
SMILESC[N+](C)(CF)CCOC(=O)c1ccc(C(=O)OCC[N+](C)(C)CF)cc1
InChIInChI=1S/C18H28F2N2O4/c1-21(2,13-19)9-11-25-17(23)15-5-7-16(8-6-15)18(24)26-12-10-22(3,4)14-20/h5-8H,9-14H2,1-4H3/q+2
InChIKeyXUZPYCDBEOSAPR-UHFFFAOYSA-N
MW374.43 g/mol
LogP2.01
Rot. Bonds10

About fluoromethyl-[2-[4-[2-[fluoromethyl(dimethyl)azaniumyl]ethoxycarbonyl]benzoyl]oxyethyl]-dimethylazanium

fluoromethyl-[2-[4-[2-[fluoromethyl(dimethyl)azaniumyl]ethoxycarbonyl]benzoyl]oxyethyl]-dimethylazanium (PubChem CID 174161339) has the molecular formula C18H28F2N2O4+2 and a molecular weight of 374.43 g/mol. Its IUPAC name is fluoromethyl-[2-[4-[2-[fluoromethyl(dimethyl)azaniumyl]ethoxycarbonyl]benzoyl]oxyethyl]-dimethylazanium.

Molecular Properties

Compound Namefluoromethyl-[2-[4-[2-[fluoromethyl(dimethyl)azaniumyl]ethoxycarbonyl]benzoyl]oxyethyl]-dimethylazanium
PubChem CID174161339
Molecular FormulaC18H28F2N2O4+2
Molecular Weight374.43 g/mol
Exact Mass374.20
IUPAC Namefluoromethyl-[2-[4-[2-[fluoromethyl(dimethyl)azaniumyl]ethoxycarbonyl]benzoyl]oxyethyl]-dimethylazanium
SMILESC[N+](C)(CF)CCOC(=O)c1ccc(C(=O)OCC[N+](C)(C)CF)cc1
InChIInChI=1S/C18H28F2N2O4/c1-21(2,13-19)9-11-25-17(23)15-5-7-16(8-6-15)18(24)26-12-10-22(3,4)14-20/h5-8H,9-14H2,1-4H3/q+2
InChIKeyXUZPYCDBEOSAPR-UHFFFAOYSA-N
XLogP2.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Dibutyl terephthalate
CID 16066
Amylocaine
CID 10767
Amyleine hydrochloride
CID 10766
Benzoylcholine chloride
CID 76298
Diisobutyl terephthalate
CID 29218
Amydricaine
CID 12428
2-Dimethylaminoethyl benzoate
CID 75158
3-Fluoro-benzoic acid 1-methyl-2-piperidin-1-yl-ethyl ester
CID 2912528
4-Fluoro-benzoic acid 1-methyl-2-pyrrolidin-1-yl-ethyl ester
CID 24746780
Benzoic acid 2-morpholin-4-yl-ethyl ester
CID 2836419
Benzoic acid, 2-(diethylamino)ethyl ester, hydrochloride (1:1)
CID 197768
1,4-Dipentyl 1,4-benzenedicarboxylate
CID 120581

Frequently Asked Questions

What is the IUPAC name of fluoromethyl-[2-[4-[2-[fluoromethyl(dimethyl)azaniumyl]ethoxycarbonyl]benzoyl]oxyethyl]-dimethylazanium?
The IUPAC name of fluoromethyl-[2-[4-[2-[fluoromethyl(dimethyl)azaniumyl]ethoxycarbonyl]benzoyl]oxyethyl]-dimethylazanium (CID 174161339) is fluoromethyl-[2-[4-[2-[fluoromethyl(dimethyl)azaniumyl]ethoxycarbonyl]benzoyl]oxyethyl]-dimethylazanium.
What is the SMILES notation for fluoromethyl-[2-[4-[2-[fluoromethyl(dimethyl)azaniumyl]ethoxycarbonyl]benzoyl]oxyethyl]-dimethylazanium?
The canonical SMILES for fluoromethyl-[2-[4-[2-[fluoromethyl(dimethyl)azaniumyl]ethoxycarbonyl]benzoyl]oxyethyl]-dimethylazanium is C[N+](C)(CF)CCOC(=O)c1ccc(C(=O)OCC[N+](C)(C)CF)cc1.
What is the InChIKey of fluoromethyl-[2-[4-[2-[fluoromethyl(dimethyl)azaniumyl]ethoxycarbonyl]benzoyl]oxyethyl]-dimethylazanium?
The InChIKey is XUZPYCDBEOSAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F2N2O4/c1-21(2,13-19)9-11-25-17(23)15-5-7-16(8-6-15)18(24)26-12-10-22(3,4)14-20/h5-8H,9-14H2,1-4H3/q+2.
What are the key properties of fluoromethyl-[2-[4-[2-[fluoromethyl(dimethyl)azaniumyl]ethoxycarbonyl]benzoyl]oxyethyl]-dimethylazanium?
fluoromethyl-[2-[4-[2-[fluoromethyl(dimethyl)azaniumyl]ethoxycarbonyl]benzoyl]oxyethyl]-dimethylazanium has a molecular weight of 374.43 g/mol, XLogP of 2.01, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for fluoromethyl-[2-[4-[2-[fluoromethyl(dimethyl)azaniumyl]ethoxycarbonyl]benzoyl]oxyethyl]-dimethylazanium is sourced from PubChem (CID 174161339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).