4-[ethyl(dimethyl)azaniumyl]-3-(trifluoromethyl)benzoate

C12H14F3NO2 — CID 162543975

IUPAC4-[ethyl(dimethyl)azaniumyl]-3-(trifluoromethyl)benzoate
SMILESCC[N+](C)(C)c1ccc(C(=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C12H14F3NO2/c1-4-16(2,3)10-6-5-8(11(17)18)7-9(10)12(13,14)15/h5-7H,4H2,1-3H3
InChIKeyYHAQPOKYAYABRS-UHFFFAOYSA-N
MW261.24 g/mol
LogP1.66
Rot. Bonds3

About 4-[ethyl(dimethyl)azaniumyl]-3-(trifluoromethyl)benzoate

4-[ethyl(dimethyl)azaniumyl]-3-(trifluoromethyl)benzoate (PubChem CID 162543975) has the molecular formula C12H14F3NO2 and a molecular weight of 261.24 g/mol. Its IUPAC name is 4-[ethyl(dimethyl)azaniumyl]-3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name4-[ethyl(dimethyl)azaniumyl]-3-(trifluoromethyl)benzoate
PubChem CID162543975
Molecular FormulaC12H14F3NO2
Molecular Weight261.24 g/mol
Exact Mass261.10
IUPAC Name4-[ethyl(dimethyl)azaniumyl]-3-(trifluoromethyl)benzoate
SMILESCC[N+](C)(C)c1ccc(C(=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C12H14F3NO2/c1-4-16(2,3)10-6-5-8(11(17)18)7-9(10)12(13,14)15/h5-7H,4H2,1-3H3
InChIKeyYHAQPOKYAYABRS-UHFFFAOYSA-N
XLogP1.66
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 51.66
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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Frequently Asked Questions

What is the IUPAC name of 4-[ethyl(dimethyl)azaniumyl]-3-(trifluoromethyl)benzoate?
The IUPAC name of 4-[ethyl(dimethyl)azaniumyl]-3-(trifluoromethyl)benzoate (CID 162543975) is 4-[ethyl(dimethyl)azaniumyl]-3-(trifluoromethyl)benzoate.
What is the SMILES notation for 4-[ethyl(dimethyl)azaniumyl]-3-(trifluoromethyl)benzoate?
The canonical SMILES for 4-[ethyl(dimethyl)azaniumyl]-3-(trifluoromethyl)benzoate is CC[N+](C)(C)c1ccc(C(=O)[O-])cc1C(F)(F)F.
What is the InChIKey of 4-[ethyl(dimethyl)azaniumyl]-3-(trifluoromethyl)benzoate?
The InChIKey is YHAQPOKYAYABRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2/c1-4-16(2,3)10-6-5-8(11(17)18)7-9(10)12(13,14)15/h5-7H,4H2,1-3H3.
What are the key properties of 4-[ethyl(dimethyl)azaniumyl]-3-(trifluoromethyl)benzoate?
4-[ethyl(dimethyl)azaniumyl]-3-(trifluoromethyl)benzoate has a molecular weight of 261.24 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl(dimethyl)azaniumyl]-3-(trifluoromethyl)benzoate is sourced from PubChem (CID 162543975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).