[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-aminobenzoate

C16H15FN2O3 — CID 7781013

IUPAC[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-aminobenzoate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc(N)cc2)c(F)c1
InChIInChI=1S/C16H15FN2O3/c1-10-2-7-14(13(17)8-10)19-15(20)9-22-16(21)11-3-5-12(18)6-4-11/h2-8H,9,18H2,1H3,(H,19,20)
InChIKeySYGNCRQJHIQWEM-UHFFFAOYSA-N
MW302.31 g/mol
LogP2.51
Rot. Bonds4

About [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-aminobenzoate

[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-aminobenzoate (PubChem CID 7781013) has the molecular formula C16H15FN2O3 and a molecular weight of 302.31 g/mol. Its IUPAC name is [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-aminobenzoate.

Molecular Properties

Compound Name[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-aminobenzoate
PubChem CID7781013
Molecular FormulaC16H15FN2O3
Molecular Weight302.31 g/mol
Exact Mass302.11
IUPAC Name[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-aminobenzoate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc(N)cc2)c(F)c1
InChIInChI=1S/C16H15FN2O3/c1-10-2-7-14(13(17)8-10)19-15(20)9-22-16(21)11-3-5-12(18)6-4-11/h2-8H,9,18H2,1H3,(H,19,20)
InChIKeySYGNCRQJHIQWEM-UHFFFAOYSA-N
XLogP2.51
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-butoxybenzoate
CID 8863143
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-propoxybenzoate
CID 7211570
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 3-methoxybenzoate
CID 7985943
4-O-[2-(2-bromo-4-methylanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239682
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7694345
[2-(2,4-dichloroanilino)-2-oxoethyl] 4-aminobenzoate
CID 7781295
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 7625861
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2,4-dichlorobenzoate
CID 7862809
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 7835065
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7554179
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2,3-dimethylbenzoate
CID 7968230
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2-bromobenzoate
CID 7775273

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-aminobenzoate?
The IUPAC name of [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-aminobenzoate (CID 7781013) is [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-aminobenzoate.
What is the SMILES notation for [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-aminobenzoate?
The canonical SMILES for [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-aminobenzoate is Cc1ccc(NC(=O)COC(=O)c2ccc(N)cc2)c(F)c1.
What is the InChIKey of [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-aminobenzoate?
The InChIKey is SYGNCRQJHIQWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O3/c1-10-2-7-14(13(17)8-10)19-15(20)9-22-16(21)11-3-5-12(18)6-4-11/h2-8H,9,18H2,1H3,(H,19,20).
What are the key properties of [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-aminobenzoate?
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-aminobenzoate has a molecular weight of 302.31 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-aminobenzoate is sourced from PubChem (CID 7781013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).