[2-(2-acetylanilino)-2-oxoethyl] 4-(trifluoromethyl)benzoate

C18H14F3NO4 — CID 2406749

IUPAC[2-(2-acetylanilino)-2-oxoethyl] 4-(trifluoromethyl)benzoate
SMILESCC(=O)c1ccccc1NC(=O)COC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H14F3NO4/c1-11(23)14-4-2-3-5-15(14)22-16(24)10-26-17(25)12-6-8-13(9-7-12)18(19,20)21/h2-9H,10H2,1H3,(H,22,24)
InChIKeySWHWMHFLYZVEFQ-UHFFFAOYSA-N
MW365.31 g/mol
LogP3.70
Rot. Bonds5

About [2-(2-acetylanilino)-2-oxoethyl] 4-(trifluoromethyl)benzoate

[2-(2-acetylanilino)-2-oxoethyl] 4-(trifluoromethyl)benzoate (PubChem CID 2406749) has the molecular formula C18H14F3NO4 and a molecular weight of 365.31 g/mol. Its IUPAC name is [2-(2-acetylanilino)-2-oxoethyl] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[2-(2-acetylanilino)-2-oxoethyl] 4-(trifluoromethyl)benzoate
PubChem CID2406749
Molecular FormulaC18H14F3NO4
Molecular Weight365.31 g/mol
Exact Mass365.09
IUPAC Name[2-(2-acetylanilino)-2-oxoethyl] 4-(trifluoromethyl)benzoate
SMILESCC(=O)c1ccccc1NC(=O)COC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H14F3NO4/c1-11(23)14-4-2-3-5-15(14)22-16(24)10-26-17(25)12-6-8-13(9-7-12)18(19,20)21/h2-9H,10H2,1H3,(H,22,24)
InChIKeySWHWMHFLYZVEFQ-UHFFFAOYSA-N
XLogP3.70
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.31
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-acetylanilino)-2-oxoethyl] 4-tert-butylbenzoate
CID 2631779
[2-(2-acetylanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 2408217
[2-(2-acetylanilino)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2670960
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 7838504
[2-(2-acetylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2418106
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 7506095
[2-(2-acetylanilino)-2-oxoethyl] 3-hydroxy-4-methylbenzoate
CID 17419624
[2-(2-ethoxycarbonylanilino)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 2441220
[2-(2-acetylanilino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 2557443
[2-(2-acetylanilino)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate
CID 42984349
[2-(2-acetylanilino)-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
CID 2605484
[2-(2-acetylanilino)-2-oxoethyl] 4-(4-tert-butylphenyl)-4-oxobutanoate
CID 2420330

Frequently Asked Questions

What is the IUPAC name of [2-(2-acetylanilino)-2-oxoethyl] 4-(trifluoromethyl)benzoate?
The IUPAC name of [2-(2-acetylanilino)-2-oxoethyl] 4-(trifluoromethyl)benzoate (CID 2406749) is [2-(2-acetylanilino)-2-oxoethyl] 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [2-(2-acetylanilino)-2-oxoethyl] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [2-(2-acetylanilino)-2-oxoethyl] 4-(trifluoromethyl)benzoate is CC(=O)c1ccccc1NC(=O)COC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [2-(2-acetylanilino)-2-oxoethyl] 4-(trifluoromethyl)benzoate?
The InChIKey is SWHWMHFLYZVEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3NO4/c1-11(23)14-4-2-3-5-15(14)22-16(24)10-26-17(25)12-6-8-13(9-7-12)18(19,20)21/h2-9H,10H2,1H3,(H,22,24).
What are the key properties of [2-(2-acetylanilino)-2-oxoethyl] 4-(trifluoromethyl)benzoate?
[2-(2-acetylanilino)-2-oxoethyl] 4-(trifluoromethyl)benzoate has a molecular weight of 365.31 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-acetylanilino)-2-oxoethyl] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 2406749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).