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

C17H16FNO3 — CID 9386498

IUPAC[2-(2-methylanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)Nc2ccccc2C)cc1F
InChIInChI=1S/C17H16FNO3/c1-11-7-8-13(9-14(11)18)17(21)22-10-16(20)19-15-6-4-3-5-12(15)2/h3-9H,10H2,1-2H3,(H,19,20)
InChIKeyJHCCIIIAXNGWBT-UHFFFAOYSA-N
MW301.32 g/mol
LogP3.24
Rot. Bonds4

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

[2-(2-methylanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate (PubChem CID 9386498) has the molecular formula C17H16FNO3 and a molecular weight of 301.32 g/mol. Its IUPAC name is [2-(2-methylanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate.

Molecular Properties

Compound Name[2-(2-methylanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
PubChem CID9386498
Molecular FormulaC17H16FNO3
Molecular Weight301.32 g/mol
Exact Mass301.11
IUPAC Name[2-(2-methylanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)Nc2ccccc2C)cc1F
InChIInChI=1S/C17H16FNO3/c1-11-7-8-13(9-14(11)18)17(21)22-10-16(20)19-15-6-4-3-5-12(15)2/h3-9H,10H2,1-2H3,(H,19,20)
InChIKeyJHCCIIIAXNGWBT-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-(naphthalen-1-ylamino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386534
[2-(2,6-dimethylanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386525
[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9387148
[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 40721484
[2-(2-methylanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 2628242
[2-(3-fluoroanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386670
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 40722597
[2-(4-chloroanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386578
[2-(2-methylanilino)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7706159
[2-(2-methylanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 2378879
[2-(2-methylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2538290
[2-(benzylamino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386501

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate?
The IUPAC name of [2-(2-methylanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate (CID 9386498) is [2-(2-methylanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate.
What is the SMILES notation for [2-(2-methylanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate?
The canonical SMILES for [2-(2-methylanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate is Cc1ccc(C(=O)OCC(=O)Nc2ccccc2C)cc1F.
What is the InChIKey of [2-(2-methylanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate?
The InChIKey is JHCCIIIAXNGWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO3/c1-11-7-8-13(9-14(11)18)17(21)22-10-16(20)19-15-6-4-3-5-12(15)2/h3-9H,10H2,1-2H3,(H,19,20).
What are the key properties of [2-(2-methylanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate?
[2-(2-methylanilino)-2-oxoethyl] 3-fluoro-4-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-(2-methylanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate is sourced from PubChem (CID 9386498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).