2,2,2-trifluoroethyl 2-(dimethylamino)-2-[4-(2-methylpropyl)phenyl]propanoate

C17H24F3NO2 — CID 21323307

IUPAC2,2,2-trifluoroethyl 2-(dimethylamino)-2-[4-(2-methylpropyl)phenyl]propanoate
SMILESCC(C)Cc1ccc(C(C)(C(=O)OCC(F)(F)F)N(C)C)cc1
InChIInChI=1S/C17H24F3NO2/c1-12(2)10-13-6-8-14(9-7-13)16(3,21(4)5)15(22)23-11-17(18,19)20/h6-9,12H,10-11H2,1-5H3
InChIKeyVANWEFPFEMRKBB-UHFFFAOYSA-N
MW331.38 g/mol
LogP3.77
Rot. Bonds6

About 2,2,2-trifluoroethyl 2-(dimethylamino)-2-[4-(2-methylpropyl)phenyl]propanoate

2,2,2-trifluoroethyl 2-(dimethylamino)-2-[4-(2-methylpropyl)phenyl]propanoate (PubChem CID 21323307) has the molecular formula C17H24F3NO2 and a molecular weight of 331.38 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-(dimethylamino)-2-[4-(2-methylpropyl)phenyl]propanoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-(dimethylamino)-2-[4-(2-methylpropyl)phenyl]propanoate
PubChem CID21323307
Molecular FormulaC17H24F3NO2
Molecular Weight331.38 g/mol
Exact Mass331.18
IUPAC Name2,2,2-trifluoroethyl 2-(dimethylamino)-2-[4-(2-methylpropyl)phenyl]propanoate
SMILESCC(C)Cc1ccc(C(C)(C(=O)OCC(F)(F)F)N(C)C)cc1
InChIInChI=1S/C17H24F3NO2/c1-12(2)10-13-6-8-14(9-7-13)16(3,21(4)5)15(22)23-11-17(18,19)20/h6-9,12H,10-11H2,1-5H3
InChIKeyVANWEFPFEMRKBB-UHFFFAOYSA-N
XLogP3.77
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-(dimethylamino)-2-[4-(2-methylpropyl)phenyl]propanoate?
The IUPAC name of 2,2,2-trifluoroethyl 2-(dimethylamino)-2-[4-(2-methylpropyl)phenyl]propanoate (CID 21323307) is 2,2,2-trifluoroethyl 2-(dimethylamino)-2-[4-(2-methylpropyl)phenyl]propanoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-(dimethylamino)-2-[4-(2-methylpropyl)phenyl]propanoate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-(dimethylamino)-2-[4-(2-methylpropyl)phenyl]propanoate is CC(C)Cc1ccc(C(C)(C(=O)OCC(F)(F)F)N(C)C)cc1.
What is the InChIKey of 2,2,2-trifluoroethyl 2-(dimethylamino)-2-[4-(2-methylpropyl)phenyl]propanoate?
The InChIKey is VANWEFPFEMRKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3NO2/c1-12(2)10-13-6-8-14(9-7-13)16(3,21(4)5)15(22)23-11-17(18,19)20/h6-9,12H,10-11H2,1-5H3.
What are the key properties of 2,2,2-trifluoroethyl 2-(dimethylamino)-2-[4-(2-methylpropyl)phenyl]propanoate?
2,2,2-trifluoroethyl 2-(dimethylamino)-2-[4-(2-methylpropyl)phenyl]propanoate has a molecular weight of 331.38 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-(dimethylamino)-2-[4-(2-methylpropyl)phenyl]propanoate is sourced from PubChem (CID 21323307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).