[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(trifluoromethyl)benzoate

C18H15F3O3 — CID 8894072

IUPAC[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(trifluoromethyl)benzoate
SMILESCc1ccc(C)c(C(=O)COC(=O)c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C18H15F3O3/c1-11-7-8-12(2)14(9-11)16(22)10-24-17(23)13-5-3-4-6-15(13)18(19,20)21/h3-9H,10H2,1-2H3
InChIKeyQMZSSWAUCHOZPG-UHFFFAOYSA-N
MW336.31 g/mol
LogP4.36
Rot. Bonds4

About [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(trifluoromethyl)benzoate

[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(trifluoromethyl)benzoate (PubChem CID 8894072) has the molecular formula C18H15F3O3 and a molecular weight of 336.31 g/mol. Its IUPAC name is [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(trifluoromethyl)benzoate
PubChem CID8894072
Molecular FormulaC18H15F3O3
Molecular Weight336.31 g/mol
Exact Mass336.10
IUPAC Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(trifluoromethyl)benzoate
SMILESCc1ccc(C)c(C(=O)COC(=O)c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C18H15F3O3/c1-11-7-8-12(2)14(9-11)16(22)10-24-17(23)13-5-3-4-6-15(13)18(19,20)21/h3-9H,10H2,1-2H3
InChIKeyQMZSSWAUCHOZPG-UHFFFAOYSA-N
XLogP4.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-bromobenzoate
CID 2565891
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2,5-dimethylbenzoate
CID 2520046
[2-(2-bromophenyl)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2345743
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2,5-dimethylbenzoate
CID 2519588
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate
CID 46641142
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylbenzoate
CID 882281
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2515362
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2513375
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate
CID 7122975
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate
CID 7122977
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-chlorobenzoate
CID 882294
bis[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-but-2-enedioate
CID 46803606

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(trifluoromethyl)benzoate?
The IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(trifluoromethyl)benzoate (CID 8894072) is [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(trifluoromethyl)benzoate.
What is the SMILES notation for [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(trifluoromethyl)benzoate?
The canonical SMILES for [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(trifluoromethyl)benzoate is Cc1ccc(C)c(C(=O)COC(=O)c2ccccc2C(F)(F)F)c1.
What is the InChIKey of [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(trifluoromethyl)benzoate?
The InChIKey is QMZSSWAUCHOZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3O3/c1-11-7-8-12(2)14(9-11)16(22)10-24-17(23)13-5-3-4-6-15(13)18(19,20)21/h3-9H,10H2,1-2H3.
What are the key properties of [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(trifluoromethyl)benzoate?
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(trifluoromethyl)benzoate has a molecular weight of 336.31 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(trifluoromethyl)benzoate is sourced from PubChem (CID 8894072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).