2-(2,2,2-trifluoroethylamino)ethyl 2,2-dimethylbutanoate

C10H18F3NO2 — CID 89393884

IUPAC2-(2,2,2-trifluoroethylamino)ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCNCC(F)(F)F
InChIInChI=1S/C10H18F3NO2/c1-4-9(2,3)8(15)16-6-5-14-7-10(11,12)13/h14H,4-7H2,1-3H3
InChIKeyNJPUHKGPYQVEKZ-UHFFFAOYSA-N
MW241.25 g/mol
LogP2.12
Rot. Bonds6

About 2-(2,2,2-trifluoroethylamino)ethyl 2,2-dimethylbutanoate

2-(2,2,2-trifluoroethylamino)ethyl 2,2-dimethylbutanoate (PubChem CID 89393884) has the molecular formula C10H18F3NO2 and a molecular weight of 241.25 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroethylamino)ethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-(2,2,2-trifluoroethylamino)ethyl 2,2-dimethylbutanoate
PubChem CID89393884
Molecular FormulaC10H18F3NO2
Molecular Weight241.25 g/mol
Exact Mass241.13
IUPAC Name2-(2,2,2-trifluoroethylamino)ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCNCC(F)(F)F
InChIInChI=1S/C10H18F3NO2/c1-4-9(2,3)8(15)16-6-5-14-7-10(11,12)13/h14H,4-7H2,1-3H3
InChIKeyNJPUHKGPYQVEKZ-UHFFFAOYSA-N
XLogP2.12
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2,2-trifluoroethylamino)ethyl 2,2-dimethylbutanoate?
The IUPAC name of 2-(2,2,2-trifluoroethylamino)ethyl 2,2-dimethylbutanoate (CID 89393884) is 2-(2,2,2-trifluoroethylamino)ethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-(2,2,2-trifluoroethylamino)ethyl 2,2-dimethylbutanoate?
The canonical SMILES for 2-(2,2,2-trifluoroethylamino)ethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCNCC(F)(F)F.
What is the InChIKey of 2-(2,2,2-trifluoroethylamino)ethyl 2,2-dimethylbutanoate?
The InChIKey is NJPUHKGPYQVEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3NO2/c1-4-9(2,3)8(15)16-6-5-14-7-10(11,12)13/h14H,4-7H2,1-3H3.
What are the key properties of 2-(2,2,2-trifluoroethylamino)ethyl 2,2-dimethylbutanoate?
2-(2,2,2-trifluoroethylamino)ethyl 2,2-dimethylbutanoate has a molecular weight of 241.25 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trifluoroethylamino)ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 89393884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).