[2-(3,4-difluoroanilino)-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate

C17H16F2N2O4 — CID 40955708

IUPAC[2-(3,4-difluoroanilino)-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate
SMILESO=C(COC(=O)c1ccccc1NCCO)Nc1ccc(F)c(F)c1
InChIInChI=1S/C17H16F2N2O4/c18-13-6-5-11(9-14(13)19)21-16(23)10-25-17(24)12-3-1-2-4-15(12)20-7-8-22/h1-6,9,20,22H,7-8,10H2,(H,21,23)
InChIKeyPRRHNIFGCIFDCR-UHFFFAOYSA-N
MW350.32 g/mol
LogP2.16
Rot. Bonds7

About [2-(3,4-difluoroanilino)-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate

[2-(3,4-difluoroanilino)-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate (PubChem CID 40955708) has the molecular formula C17H16F2N2O4 and a molecular weight of 350.32 g/mol. Its IUPAC name is [2-(3,4-difluoroanilino)-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate.

Molecular Properties

Compound Name[2-(3,4-difluoroanilino)-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate
PubChem CID40955708
Molecular FormulaC17H16F2N2O4
Molecular Weight350.32 g/mol
Exact Mass350.11
IUPAC Name[2-(3,4-difluoroanilino)-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate
SMILESO=C(COC(=O)c1ccccc1NCCO)Nc1ccc(F)c(F)c1
InChIInChI=1S/C17H16F2N2O4/c18-13-6-5-11(9-14(13)19)21-16(23)10-25-17(24)12-3-1-2-4-15(12)20-7-8-22/h1-6,9,20,22H,7-8,10H2,(H,21,23)
InChIKeyPRRHNIFGCIFDCR-UHFFFAOYSA-N
XLogP2.16
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.32
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-chloroanilino)-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate
CID 2386420
[2-oxo-2-(4-phenylanilino)ethyl] 2-(2-hydroxyethylamino)benzoate
CID 7602381
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate
CID 7602604
[2-(3-ethylanilino)-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate
CID 7602317
[2-(4-acetylanilino)-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate
CID 7603228
[2-(3,4-difluoroanilino)-2-oxoethyl] 2-(4-methylphenyl)benzoate
CID 2335239
methyl 2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]benzoate
CID 37471968
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-(methanesulfonamido)benzoate
CID 7247656
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(methylamino)benzoate
CID 2542838
[2-(3,4-difluoroanilino)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 27065853
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-anilinobenzoate
CID 7857721
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate
CID 7602320

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-difluoroanilino)-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate?
The IUPAC name of [2-(3,4-difluoroanilino)-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate (CID 40955708) is [2-(3,4-difluoroanilino)-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate.
What is the SMILES notation for [2-(3,4-difluoroanilino)-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate?
The canonical SMILES for [2-(3,4-difluoroanilino)-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate is O=C(COC(=O)c1ccccc1NCCO)Nc1ccc(F)c(F)c1.
What is the InChIKey of [2-(3,4-difluoroanilino)-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate?
The InChIKey is PRRHNIFGCIFDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N2O4/c18-13-6-5-11(9-14(13)19)21-16(23)10-25-17(24)12-3-1-2-4-15(12)20-7-8-22/h1-6,9,20,22H,7-8,10H2,(H,21,23).
What are the key properties of [2-(3,4-difluoroanilino)-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate?
[2-(3,4-difluoroanilino)-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate has a molecular weight of 350.32 g/mol, XLogP of 2.16, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-difluoroanilino)-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate is sourced from PubChem (CID 40955708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).