[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino] 2,2-dimethylpropanoate

C17H24F3NO2 — CID 13394781

IUPAC[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino] 2,2-dimethylpropanoate
SMILESCCN(OC(=O)C(C)(C)C)C(C)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H24F3NO2/c1-6-21(23-15(22)16(3,4)5)12(2)10-13-8-7-9-14(11-13)17(18,19)20/h7-9,11-12H,6,10H2,1-5H3
InChIKeyWEBKUTLKZLUCCG-UHFFFAOYSA-N
MW331.38 g/mol
LogP4.46
Rot. Bonds5

About [ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino] 2,2-dimethylpropanoate

[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino] 2,2-dimethylpropanoate (PubChem CID 13394781) has the molecular formula C17H24F3NO2 and a molecular weight of 331.38 g/mol. Its IUPAC name is [ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino] 2,2-dimethylpropanoate
PubChem CID13394781
Molecular FormulaC17H24F3NO2
Molecular Weight331.38 g/mol
Exact Mass331.18
IUPAC Name[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino] 2,2-dimethylpropanoate
SMILESCCN(OC(=O)C(C)(C)C)C(C)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H24F3NO2/c1-6-21(23-15(22)16(3,4)5)12(2)10-13-8-7-9-14(11-13)17(18,19)20/h7-9,11-12H,6,10H2,1-5H3
InChIKeyWEBKUTLKZLUCCG-UHFFFAOYSA-N
XLogP4.46
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Hydroxylamine, O-acetyl-N-ethyl-N-(alpha-methyl-m-(trifluoromethyl)phenethyl)-
CID 3024373
Hydroxylamine, N-ethyl-N-(alpha-methyl-m-(trifluoromethyl)phenethyl)-
CID 3040478
Propionic acid, 3-(alpha-methyl-m-trifluoromethylphenethylamino)-
CID 3056725
Propionic acid, 3-(alpha-methyl-m-trifluoromethylphenethylamino)-, methyl ester
CID 3056726
Benzeneethanamine, N-ethyl-alpha-methyl-N-(((methylamino)carbonyl)oxy)-3-(trifluoromethyl)-
CID 13394779
Hydroxylamine, O-carboxy-N-ethyl-N-(alpha-methyl-m-(trifluoromethyl)phenethyl)-, ethyl ester
CID 13394780
[3-[[4-(Trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl] acetate
CID 67170982
(4-Benzhydrylidenepiperidin-1-yl) 2,2,2-trifluoroacetate
CID 67359011
(3,3-Difluoro-4-phenylpyrrolidin-1-yl) acetate
CID 67974791
[4-[[4-(Trifluoromethyl)phenyl]methyl]piperidin-1-yl] acetate
CID 69351748
acetic acid;N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;hydrochloride
CID 69721792
tert-butyl N-hydroxy-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]carbamate
CID 87286098

Frequently Asked Questions

What is the IUPAC name of [ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino] 2,2-dimethylpropanoate?
The IUPAC name of [ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino] 2,2-dimethylpropanoate (CID 13394781) is [ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino] 2,2-dimethylpropanoate.
What is the SMILES notation for [ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino] 2,2-dimethylpropanoate?
The canonical SMILES for [ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino] 2,2-dimethylpropanoate is CCN(OC(=O)C(C)(C)C)C(C)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of [ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino] 2,2-dimethylpropanoate?
The InChIKey is WEBKUTLKZLUCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3NO2/c1-6-21(23-15(22)16(3,4)5)12(2)10-13-8-7-9-14(11-13)17(18,19)20/h7-9,11-12H,6,10H2,1-5H3.
What are the key properties of [ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino] 2,2-dimethylpropanoate?
[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino] 2,2-dimethylpropanoate has a molecular weight of 331.38 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino] 2,2-dimethylpropanoate is sourced from PubChem (CID 13394781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).