[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-methylbenzoate

C17H14F3NO4 — CID 2563049

IUPAC[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)Nc2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C17H14F3NO4/c1-11-3-2-4-12(9-11)16(23)24-10-15(22)21-13-5-7-14(8-6-13)25-17(18,19)20/h2-9H,10H2,1H3,(H,21,22)
InChIKeyCGPWNTNSQWPBBK-UHFFFAOYSA-N
MW353.30 g/mol
LogP3.69
Rot. Bonds5

About [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-methylbenzoate

[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-methylbenzoate (PubChem CID 2563049) has the molecular formula C17H14F3NO4 and a molecular weight of 353.30 g/mol. Its IUPAC name is [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-methylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-methylbenzoate
PubChem CID2563049
Molecular FormulaC17H14F3NO4
Molecular Weight353.30 g/mol
Exact Mass353.09
IUPAC Name[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)Nc2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C17H14F3NO4/c1-11-3-2-4-12(9-11)16(23)24-10-15(22)21-13-5-7-14(8-6-13)25-17(18,19)20/h2-9H,10H2,1H3,(H,21,22)
InChIKeyCGPWNTNSQWPBBK-UHFFFAOYSA-N
XLogP3.69
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3,5-dimethylbenzoate
CID 8012367
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-methyl-4-nitrobenzoate
CID 8013523
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-methylbenzoate
CID 2562809
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-ethylbenzoate
CID 7364756
[2-[4-(2-methylpropoxycarbonyl)anilino]-2-oxoethyl] 3-methylbenzoate
CID 9067753
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
CID 7796392
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-chlorobenzoate
CID 2444631
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010507
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 1,3-benzodioxole-5-carboxylate
CID 2356453
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(trifluoromethoxy)benzoate
CID 7796496
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-pyrrol-1-ylbenzoate
CID 40690715
[2-(3-methylanilino)-2-oxoethyl] 3-(difluoromethoxy)benzoate
CID 2512864

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-methylbenzoate?
The IUPAC name of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-methylbenzoate (CID 2563049) is [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-methylbenzoate.
What is the SMILES notation for [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-methylbenzoate?
The canonical SMILES for [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-methylbenzoate is Cc1cccc(C(=O)OCC(=O)Nc2ccc(OC(F)(F)F)cc2)c1.
What is the InChIKey of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-methylbenzoate?
The InChIKey is CGPWNTNSQWPBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO4/c1-11-3-2-4-12(9-11)16(23)24-10-15(22)21-13-5-7-14(8-6-13)25-17(18,19)20/h2-9H,10H2,1H3,(H,21,22).
What are the key properties of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-methylbenzoate?
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-methylbenzoate has a molecular weight of 353.30 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-methylbenzoate is sourced from PubChem (CID 2563049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).