[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-methylbenzoate

C17H16FNO3 — CID 2562809

IUPAC[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)Nc2ccc(C)c(F)c2)c1
InChIInChI=1S/C17H16FNO3/c1-11-4-3-5-13(8-11)17(21)22-10-16(20)19-14-7-6-12(2)15(18)9-14/h3-9H,10H2,1-2H3,(H,19,20)
InChIKeyQLAZRBORFKLIHM-UHFFFAOYSA-N
MW301.32 g/mol
LogP3.24
Rot. Bonds4

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

[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-methylbenzoate (PubChem CID 2562809) has the molecular formula C17H16FNO3 and a molecular weight of 301.32 g/mol. Its IUPAC name is [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-methylbenzoate.

Molecular Properties

Compound Name[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-methylbenzoate
PubChem CID2562809
Molecular FormulaC17H16FNO3
Molecular Weight301.32 g/mol
Exact Mass301.11
IUPAC Name[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)Nc2ccc(C)c(F)c2)c1
InChIInChI=1S/C17H16FNO3/c1-11-4-3-5-13(8-11)17(21)22-10-16(20)19-14-7-6-12(2)15(18)9-14/h3-9H,10H2,1-2H3,(H,19,20)
InChIKeyQLAZRBORFKLIHM-UHFFFAOYSA-N
XLogP3.24
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-acetylbenzoate
CID 46860713
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 2628078
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-bromobenzoate
CID 2495357
[2-(3-fluoroanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386670
[2-(3-chloroanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386505
[2-(4-chloroanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386578
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-methylbenzoate
CID 2563049
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2519085
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7706593
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
CID 7796392
[2-(3-methylanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 2628228
[2-(2,6-dimethylanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386525

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-methylbenzoate?
The IUPAC name of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-methylbenzoate (CID 2562809) is [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-methylbenzoate.
What is the SMILES notation for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-methylbenzoate?
The canonical SMILES for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-methylbenzoate is Cc1cccc(C(=O)OCC(=O)Nc2ccc(C)c(F)c2)c1.
What is the InChIKey of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-methylbenzoate?
The InChIKey is QLAZRBORFKLIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO3/c1-11-4-3-5-13(8-11)17(21)22-10-16(20)19-14-7-6-12(2)15(18)9-14/h3-9H,10H2,1-2H3,(H,19,20).
What are the key properties of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-methylbenzoate?
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-methylbenzoate has a molecular weight of 301.32 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-methylbenzoate is sourced from PubChem (CID 2562809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).