[2-(3,4-dimethylanilino)-2-oxoethyl] 3-(trifluoromethyl)benzoate

C18H16F3NO3 — CID 2491181

IUPAC[2-(3,4-dimethylanilino)-2-oxoethyl] 3-(trifluoromethyl)benzoate
SMILESCc1ccc(NC(=O)COC(=O)c2cccc(C(F)(F)F)c2)cc1C
InChIInChI=1S/C18H16F3NO3/c1-11-6-7-15(8-12(11)2)22-16(23)10-25-17(24)13-4-3-5-14(9-13)18(19,20)21/h3-9H,10H2,1-2H3,(H,22,23)
InChIKeyNYFLENONWSJGGI-UHFFFAOYSA-N
MW351.32 g/mol
LogP4.12
Rot. Bonds4

About [2-(3,4-dimethylanilino)-2-oxoethyl] 3-(trifluoromethyl)benzoate

[2-(3,4-dimethylanilino)-2-oxoethyl] 3-(trifluoromethyl)benzoate (PubChem CID 2491181) has the molecular formula C18H16F3NO3 and a molecular weight of 351.32 g/mol. Its IUPAC name is [2-(3,4-dimethylanilino)-2-oxoethyl] 3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[2-(3,4-dimethylanilino)-2-oxoethyl] 3-(trifluoromethyl)benzoate
PubChem CID2491181
Molecular FormulaC18H16F3NO3
Molecular Weight351.32 g/mol
Exact Mass351.11
IUPAC Name[2-(3,4-dimethylanilino)-2-oxoethyl] 3-(trifluoromethyl)benzoate
SMILESCc1ccc(NC(=O)COC(=O)c2cccc(C(F)(F)F)c2)cc1C
InChIInChI=1S/C18H16F3NO3/c1-11-6-7-15(8-12(11)2)22-16(23)10-25-17(24)13-4-3-5-14(9-13)18(19,20)21/h3-9H,10H2,1-2H3,(H,22,23)
InChIKeyNYFLENONWSJGGI-UHFFFAOYSA-N
XLogP4.12
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylanilino)-2-oxoethyl] 3-(trifluoromethyl)benzoate?
The IUPAC name of [2-(3,4-dimethylanilino)-2-oxoethyl] 3-(trifluoromethyl)benzoate (CID 2491181) is [2-(3,4-dimethylanilino)-2-oxoethyl] 3-(trifluoromethyl)benzoate.
What is the SMILES notation for [2-(3,4-dimethylanilino)-2-oxoethyl] 3-(trifluoromethyl)benzoate?
The canonical SMILES for [2-(3,4-dimethylanilino)-2-oxoethyl] 3-(trifluoromethyl)benzoate is Cc1ccc(NC(=O)COC(=O)c2cccc(C(F)(F)F)c2)cc1C.
What is the InChIKey of [2-(3,4-dimethylanilino)-2-oxoethyl] 3-(trifluoromethyl)benzoate?
The InChIKey is NYFLENONWSJGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO3/c1-11-6-7-15(8-12(11)2)22-16(23)10-25-17(24)13-4-3-5-14(9-13)18(19,20)21/h3-9H,10H2,1-2H3,(H,22,23).
What are the key properties of [2-(3,4-dimethylanilino)-2-oxoethyl] 3-(trifluoromethyl)benzoate?
[2-(3,4-dimethylanilino)-2-oxoethyl] 3-(trifluoromethyl)benzoate has a molecular weight of 351.32 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethylanilino)-2-oxoethyl] 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 2491181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).