[2-(3,5-dimethylanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate

C18H18FNO3 — CID 2091275

IUPAC[2-(3,5-dimethylanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate
SMILESCc1cc(C)cc(NC(=O)COC(=O)Cc2ccccc2F)c1
InChIInChI=1S/C18H18FNO3/c1-12-7-13(2)9-15(8-12)20-17(21)11-23-18(22)10-14-5-3-4-6-16(14)19/h3-9H,10-11H2,1-2H3,(H,20,21)
InChIKeyRTAOKRPEHDQPEA-UHFFFAOYSA-N
MW315.34 g/mol
LogP3.17
Rot. Bonds5

About [2-(3,5-dimethylanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate

[2-(3,5-dimethylanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate (PubChem CID 2091275) has the molecular formula C18H18FNO3 and a molecular weight of 315.34 g/mol. Its IUPAC name is [2-(3,5-dimethylanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate.

Molecular Properties

Compound Name[2-(3,5-dimethylanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate
PubChem CID2091275
Molecular FormulaC18H18FNO3
Molecular Weight315.34 g/mol
Exact Mass315.13
IUPAC Name[2-(3,5-dimethylanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate
SMILESCc1cc(C)cc(NC(=O)COC(=O)Cc2ccccc2F)c1
InChIInChI=1S/C18H18FNO3/c1-12-7-13(2)9-15(8-12)20-17(21)11-23-18(22)10-14-5-3-4-6-16(14)19/h3-9H,10-11H2,1-2H3,(H,20,21)
InChIKeyRTAOKRPEHDQPEA-UHFFFAOYSA-N
XLogP3.17
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethylanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate?
The IUPAC name of [2-(3,5-dimethylanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate (CID 2091275) is [2-(3,5-dimethylanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate.
What is the SMILES notation for [2-(3,5-dimethylanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate?
The canonical SMILES for [2-(3,5-dimethylanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate is Cc1cc(C)cc(NC(=O)COC(=O)Cc2ccccc2F)c1.
What is the InChIKey of [2-(3,5-dimethylanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate?
The InChIKey is RTAOKRPEHDQPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO3/c1-12-7-13(2)9-15(8-12)20-17(21)11-23-18(22)10-14-5-3-4-6-16(14)19/h3-9H,10-11H2,1-2H3,(H,20,21).
What are the key properties of [2-(3,5-dimethylanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate?
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate has a molecular weight of 315.34 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethylanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate is sourced from PubChem (CID 2091275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).