[2-(4-fluoroanilino)-2-oxoethyl] 4-(dimethylamino)benzoate

C17H17FN2O3 — CID 2519427

IUPAC[2-(4-fluoroanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
SMILESCN(C)c1ccc(C(=O)OCC(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C17H17FN2O3/c1-20(2)15-9-3-12(4-10-15)17(22)23-11-16(21)19-14-7-5-13(18)6-8-14/h3-10H,11H2,1-2H3,(H,19,21)
InChIKeyXHCVPZMIIAGHTF-UHFFFAOYSA-N
MW316.33 g/mol
LogP2.69
Rot. Bonds5

About [2-(4-fluoroanilino)-2-oxoethyl] 4-(dimethylamino)benzoate

[2-(4-fluoroanilino)-2-oxoethyl] 4-(dimethylamino)benzoate (PubChem CID 2519427) has the molecular formula C17H17FN2O3 and a molecular weight of 316.33 g/mol. Its IUPAC name is [2-(4-fluoroanilino)-2-oxoethyl] 4-(dimethylamino)benzoate.

Molecular Properties

Compound Name[2-(4-fluoroanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
PubChem CID2519427
Molecular FormulaC17H17FN2O3
Molecular Weight316.33 g/mol
Exact Mass316.12
IUPAC Name[2-(4-fluoroanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
SMILESCN(C)c1ccc(C(=O)OCC(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C17H17FN2O3/c1-20(2)15-9-3-12(4-10-15)17(22)23-11-16(21)19-14-7-5-13(18)6-8-14/h3-10H,11H2,1-2H3,(H,19,21)
InChIKeyXHCVPZMIIAGHTF-UHFFFAOYSA-N
XLogP2.69
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-bromobenzoate
CID 2103505
[2-(4-acetylanilino)-2-oxoethyl] 4-fluorobenzoate
CID 2628003
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7969377
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2519085
[2-(4-chloroanilino)-2-oxoethyl] 4-fluorobenzoate
CID 724983
[2-(4-butylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 7668528
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 3683660
[2-(3,5-dimethylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2519415
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 3,4,5-trihydroxybenzoate
CID 23742067
[2-(4-fluoroanilino)-2-oxoethyl] 4-formylbenzoate
CID 2504589
[2-(4-fluoroanilino)-2-oxoethyl] 4-benzoylbenzoate
CID 2606526
[2-[4-(dimethylamino)anilino]-2-oxoethyl] thiophene-3-carboxylate
CID 40673339

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl] 4-(dimethylamino)benzoate?
The IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl] 4-(dimethylamino)benzoate (CID 2519427) is [2-(4-fluoroanilino)-2-oxoethyl] 4-(dimethylamino)benzoate.
What is the SMILES notation for [2-(4-fluoroanilino)-2-oxoethyl] 4-(dimethylamino)benzoate?
The canonical SMILES for [2-(4-fluoroanilino)-2-oxoethyl] 4-(dimethylamino)benzoate is CN(C)c1ccc(C(=O)OCC(=O)Nc2ccc(F)cc2)cc1.
What is the InChIKey of [2-(4-fluoroanilino)-2-oxoethyl] 4-(dimethylamino)benzoate?
The InChIKey is XHCVPZMIIAGHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O3/c1-20(2)15-9-3-12(4-10-15)17(22)23-11-16(21)19-14-7-5-13(18)6-8-14/h3-10H,11H2,1-2H3,(H,19,21).
What are the key properties of [2-(4-fluoroanilino)-2-oxoethyl] 4-(dimethylamino)benzoate?
[2-(4-fluoroanilino)-2-oxoethyl] 4-(dimethylamino)benzoate has a molecular weight of 316.33 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoroanilino)-2-oxoethyl] 4-(dimethylamino)benzoate is sourced from PubChem (CID 2519427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).