[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate

C17H13F4NO4 — CID 7796392

IUPAC[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc(OC(F)(F)F)cc2)cc1F
InChIInChI=1S/C17H13F4NO4/c1-10-2-5-12(8-14(10)18)22-15(23)9-25-16(24)11-3-6-13(7-4-11)26-17(19,20)21/h2-8H,9H2,1H3,(H,22,23)
InChIKeyMDGRFPTYUDFRTG-UHFFFAOYSA-N
MW371.29 g/mol
LogP3.83
Rot. Bonds5

About [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate

[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate (PubChem CID 7796392) has the molecular formula C17H13F4NO4 and a molecular weight of 371.29 g/mol. Its IUPAC name is [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Name[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
PubChem CID7796392
Molecular FormulaC17H13F4NO4
Molecular Weight371.29 g/mol
Exact Mass371.08
IUPAC Name[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc(OC(F)(F)F)cc2)cc1F
InChIInChI=1S/C17H13F4NO4/c1-10-2-5-12(8-14(10)18)22-15(23)9-25-16(24)11-3-6-13(7-4-11)26-17(19,20)21/h2-8H,9H2,1H3,(H,22,23)
InChIKeyMDGRFPTYUDFRTG-UHFFFAOYSA-N
XLogP3.83
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.29
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2519085
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8646803
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-chlorobenzoate
CID 2444631
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3,5-dimethylbenzoate
CID 8012367
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-ethylbenzoate
CID 7364756
methyl 4-[2-(3-fluoro-4-methylanilino)-2-oxoethoxy]benzoate
CID 7667243
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(trifluoromethoxy)benzoate
CID 7796496
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 7752801
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-methylbenzoate
CID 2562809
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-acetylbenzoate
CID 46860713
[2-(4-chloroanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386578
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 2628078

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate?
The IUPAC name of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate (CID 7796392) is [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate.
What is the SMILES notation for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate?
The canonical SMILES for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate is Cc1ccc(NC(=O)COC(=O)c2ccc(OC(F)(F)F)cc2)cc1F.
What is the InChIKey of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate?
The InChIKey is MDGRFPTYUDFRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F4NO4/c1-10-2-5-12(8-14(10)18)22-15(23)9-25-16(24)11-3-6-13(7-4-11)26-17(19,20)21/h2-8H,9H2,1H3,(H,22,23).
What are the key properties of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate?
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate has a molecular weight of 371.29 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate is sourced from PubChem (CID 7796392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).