methyl 4-(2-ethylanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate

C14H16F3NO4 — CID 2961836

IUPACmethyl 4-(2-ethylanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate
SMILESCCc1ccccc1NC(=O)CC(O)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C14H16F3NO4/c1-3-9-6-4-5-7-10(9)18-11(19)8-13(21,12(20)22-2)14(15,16)17/h4-7,21H,3,8H2,1-2H3,(H,18,19)
InChIKeyJJZRFJKMFJXDNF-UHFFFAOYSA-N
MW319.28 g/mol
LogP2.04
Rot. Bonds5

About methyl 4-(2-ethylanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate

methyl 4-(2-ethylanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate (PubChem CID 2961836) has the molecular formula C14H16F3NO4 and a molecular weight of 319.28 g/mol. Its IUPAC name is methyl 4-(2-ethylanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Namemethyl 4-(2-ethylanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate
PubChem CID2961836
Molecular FormulaC14H16F3NO4
Molecular Weight319.28 g/mol
Exact Mass319.10
IUPAC Namemethyl 4-(2-ethylanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate
SMILESCCc1ccccc1NC(=O)CC(O)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C14H16F3NO4/c1-3-9-6-4-5-7-10(9)18-11(19)8-13(21,12(20)22-2)14(15,16)17/h4-7,21H,3,8H2,1-2H3,(H,18,19)
InChIKeyJJZRFJKMFJXDNF-UHFFFAOYSA-N
XLogP2.04
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-ethylanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate?
The IUPAC name of methyl 4-(2-ethylanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate (CID 2961836) is methyl 4-(2-ethylanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate.
What is the SMILES notation for methyl 4-(2-ethylanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate?
The canonical SMILES for methyl 4-(2-ethylanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate is CCc1ccccc1NC(=O)CC(O)(C(=O)OC)C(F)(F)F.
What is the InChIKey of methyl 4-(2-ethylanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate?
The InChIKey is JJZRFJKMFJXDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO4/c1-3-9-6-4-5-7-10(9)18-11(19)8-13(21,12(20)22-2)14(15,16)17/h4-7,21H,3,8H2,1-2H3,(H,18,19).
What are the key properties of methyl 4-(2-ethylanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate?
methyl 4-(2-ethylanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate has a molecular weight of 319.28 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-ethylanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 2961836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).