methyl 4-(3-fluoroanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate

C12H11F4NO4 — CID 3127877

IUPACmethyl 4-(3-fluoroanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate
SMILESCOC(=O)C(O)(CC(=O)Nc1cccc(F)c1)C(F)(F)F
InChIInChI=1S/C12H11F4NO4/c1-21-10(19)11(20,12(14,15)16)6-9(18)17-8-4-2-3-7(13)5-8/h2-5,20H,6H2,1H3,(H,17,18)
InChIKeyIYNIGSXZSFUXFK-UHFFFAOYSA-N
MW309.22 g/mol
LogP1.62
Rot. Bonds4

About methyl 4-(3-fluoroanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate

methyl 4-(3-fluoroanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate (PubChem CID 3127877) has the molecular formula C12H11F4NO4 and a molecular weight of 309.22 g/mol. Its IUPAC name is methyl 4-(3-fluoroanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Namemethyl 4-(3-fluoroanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate
PubChem CID3127877
Molecular FormulaC12H11F4NO4
Molecular Weight309.22 g/mol
Exact Mass309.06
IUPAC Namemethyl 4-(3-fluoroanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate
SMILESCOC(=O)C(O)(CC(=O)Nc1cccc(F)c1)C(F)(F)F
InChIInChI=1S/C12H11F4NO4/c1-21-10(19)11(20,12(14,15)16)6-9(18)17-8-4-2-3-7(13)5-8/h2-5,20H,6H2,1H3,(H,17,18)
InChIKeyIYNIGSXZSFUXFK-UHFFFAOYSA-N
XLogP1.62
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.22
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-fluoroanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate?
The IUPAC name of methyl 4-(3-fluoroanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate (CID 3127877) is methyl 4-(3-fluoroanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate.
What is the SMILES notation for methyl 4-(3-fluoroanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate?
The canonical SMILES for methyl 4-(3-fluoroanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate is COC(=O)C(O)(CC(=O)Nc1cccc(F)c1)C(F)(F)F.
What is the InChIKey of methyl 4-(3-fluoroanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate?
The InChIKey is IYNIGSXZSFUXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F4NO4/c1-21-10(19)11(20,12(14,15)16)6-9(18)17-8-4-2-3-7(13)5-8/h2-5,20H,6H2,1H3,(H,17,18).
What are the key properties of methyl 4-(3-fluoroanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate?
methyl 4-(3-fluoroanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate has a molecular weight of 309.22 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-fluoroanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 3127877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).