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

C16H13F2NO3 — CID 9386670

IUPAC[2-(3-fluoroanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)Nc2cccc(F)c2)cc1F
InChIInChI=1S/C16H13F2NO3/c1-10-5-6-11(7-14(10)18)16(21)22-9-15(20)19-13-4-2-3-12(17)8-13/h2-8H,9H2,1H3,(H,19,20)
InChIKeyBORCPTUOGZHXMZ-UHFFFAOYSA-N
MW305.28 g/mol
LogP3.07
Rot. Bonds4

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

[2-(3-fluoroanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate (PubChem CID 9386670) has the molecular formula C16H13F2NO3 and a molecular weight of 305.28 g/mol. Its IUPAC name is [2-(3-fluoroanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate.

Molecular Properties

Compound Name[2-(3-fluoroanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
PubChem CID9386670
Molecular FormulaC16H13F2NO3
Molecular Weight305.28 g/mol
Exact Mass305.09
IUPAC Name[2-(3-fluoroanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)Nc2cccc(F)c2)cc1F
InChIInChI=1S/C16H13F2NO3/c1-10-5-6-11(7-14(10)18)16(21)22-9-15(20)19-13-4-2-3-12(17)8-13/h2-8H,9H2,1H3,(H,19,20)
InChIKeyBORCPTUOGZHXMZ-UHFFFAOYSA-N
XLogP3.07
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.28
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(3-chloroanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386505
[2-(2,6-dimethylanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386525
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-acetylbenzoate
CID 46860713
[2-(3-fluoroanilino)-2-oxoethyl] 3-chloro-4-fluorobenzoate
CID 46859628
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-methylbenzoate
CID 2562809
[2-(4-chloroanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386578
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 2628078
[2-(3-acetamidoanilino)-2-oxoethyl] 3-fluorobenzoate
CID 8611978
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-bromobenzoate
CID 2495357
[2-(2-methylanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386498
[2-(3-fluoroanilino)-2-oxoethyl] 2,6-difluorobenzoate
CID 2515125
[2-(3,4-diethoxyanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386855

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate?
The IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate (CID 9386670) is [2-(3-fluoroanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate.
What is the SMILES notation for [2-(3-fluoroanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate?
The canonical SMILES for [2-(3-fluoroanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate is Cc1ccc(C(=O)OCC(=O)Nc2cccc(F)c2)cc1F.
What is the InChIKey of [2-(3-fluoroanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate?
The InChIKey is BORCPTUOGZHXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2NO3/c1-10-5-6-11(7-14(10)18)16(21)22-9-15(20)19-13-4-2-3-12(17)8-13/h2-8H,9H2,1H3,(H,19,20).
What are the key properties of [2-(3-fluoroanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate?
[2-(3-fluoroanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate has a molecular weight of 305.28 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoroanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate is sourced from PubChem (CID 9386670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).