dipropan-2-yl 2-[2-amino-4-(trifluoromethyl)phenyl]propanedioate

C16H20F3NO4 — CID 44632146

IUPACdipropan-2-yl 2-[2-amino-4-(trifluoromethyl)phenyl]propanedioate
SMILESCC(C)OC(=O)C(C(=O)OC(C)C)c1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C16H20F3NO4/c1-8(2)23-14(21)13(15(22)24-9(3)4)11-6-5-10(7-12(11)20)16(17,18)19/h5-9,13H,20H2,1-4H3
InChIKeyRYBQUFRLFOKLMB-UHFFFAOYSA-N
MW347.33 g/mol
LogP3.27
Rot. Bonds5

About dipropan-2-yl 2-[2-amino-4-(trifluoromethyl)phenyl]propanedioate

dipropan-2-yl 2-[2-amino-4-(trifluoromethyl)phenyl]propanedioate (PubChem CID 44632146) has the molecular formula C16H20F3NO4 and a molecular weight of 347.33 g/mol. Its IUPAC name is dipropan-2-yl 2-[2-amino-4-(trifluoromethyl)phenyl]propanedioate.

Molecular Properties

Compound Namedipropan-2-yl 2-[2-amino-4-(trifluoromethyl)phenyl]propanedioate
PubChem CID44632146
Molecular FormulaC16H20F3NO4
Molecular Weight347.33 g/mol
Exact Mass347.13
IUPAC Namedipropan-2-yl 2-[2-amino-4-(trifluoromethyl)phenyl]propanedioate
SMILESCC(C)OC(=O)C(C(=O)OC(C)C)c1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C16H20F3NO4/c1-8(2)23-14(21)13(15(22)24-9(3)4)11-6-5-10(7-12(11)20)16(17,18)19/h5-9,13H,20H2,1-4H3
InChIKeyRYBQUFRLFOKLMB-UHFFFAOYSA-N
XLogP3.27
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 2-[2-amino-4-(trifluoromethyl)phenyl]propanedioate?
The IUPAC name of dipropan-2-yl 2-[2-amino-4-(trifluoromethyl)phenyl]propanedioate (CID 44632146) is dipropan-2-yl 2-[2-amino-4-(trifluoromethyl)phenyl]propanedioate.
What is the SMILES notation for dipropan-2-yl 2-[2-amino-4-(trifluoromethyl)phenyl]propanedioate?
The canonical SMILES for dipropan-2-yl 2-[2-amino-4-(trifluoromethyl)phenyl]propanedioate is CC(C)OC(=O)C(C(=O)OC(C)C)c1ccc(C(F)(F)F)cc1N.
What is the InChIKey of dipropan-2-yl 2-[2-amino-4-(trifluoromethyl)phenyl]propanedioate?
The InChIKey is RYBQUFRLFOKLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO4/c1-8(2)23-14(21)13(15(22)24-9(3)4)11-6-5-10(7-12(11)20)16(17,18)19/h5-9,13H,20H2,1-4H3.
What are the key properties of dipropan-2-yl 2-[2-amino-4-(trifluoromethyl)phenyl]propanedioate?
dipropan-2-yl 2-[2-amino-4-(trifluoromethyl)phenyl]propanedioate has a molecular weight of 347.33 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 2-[2-amino-4-(trifluoromethyl)phenyl]propanedioate is sourced from PubChem (CID 44632146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).