ethyl 2-methyl-2-(methylamino)-4-(4,4,4-trifluorobutoxy)pentanoate

C13H24F3NO3 — CID 82792603

IUPACethyl 2-methyl-2-(methylamino)-4-(4,4,4-trifluorobutoxy)pentanoate
SMILESCCOC(=O)C(C)(CC(C)OCCCC(F)(F)F)NC
InChIInChI=1S/C13H24F3NO3/c1-5-19-11(18)12(3,17-4)9-10(2)20-8-6-7-13(14,15)16/h10,17H,5-9H2,1-4H3
InChIKeyDTFDJFKVDIOGGG-UHFFFAOYSA-N
MW299.33 g/mol
LogP2.67
Rot. Bonds9

About ethyl 2-methyl-2-(methylamino)-4-(4,4,4-trifluorobutoxy)pentanoate

ethyl 2-methyl-2-(methylamino)-4-(4,4,4-trifluorobutoxy)pentanoate (PubChem CID 82792603) has the molecular formula C13H24F3NO3 and a molecular weight of 299.33 g/mol. Its IUPAC name is ethyl 2-methyl-2-(methylamino)-4-(4,4,4-trifluorobutoxy)pentanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-(methylamino)-4-(4,4,4-trifluorobutoxy)pentanoate
PubChem CID82792603
Molecular FormulaC13H24F3NO3
Molecular Weight299.33 g/mol
Exact Mass299.17
IUPAC Nameethyl 2-methyl-2-(methylamino)-4-(4,4,4-trifluorobutoxy)pentanoate
SMILESCCOC(=O)C(C)(CC(C)OCCCC(F)(F)F)NC
InChIInChI=1S/C13H24F3NO3/c1-5-19-11(18)12(3,17-4)9-10(2)20-8-6-7-13(14,15)16/h10,17H,5-9H2,1-4H3
InChIKeyDTFDJFKVDIOGGG-UHFFFAOYSA-N
XLogP2.67
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-ethoxy-2-methyl-2-(methylamino)pentanoate
CID 64706802
ethyl 2-methyl-2-(propylamino)-4-(3,3,3-trifluoropropoxy)pentanoate
CID 82962855
ethyl 4-(2-cyclopropylethoxy)-2-methyl-2-(methylamino)pentanoate
CID 106204345
ethyl 6-(1-ethoxypropan-2-yloxy)-2-methyl-2-(methylamino)hexanoate
CID 103489864
ethyl 2-(ethylamino)-2-methyl-4-pentoxypentanoate
CID 64719572
ethyl 2-methyl-2-(propan-2-ylamino)-5-(1,1,1-trifluoropropan-2-yloxy)pentanoate
CID 66274410
ethyl 2-methyl-2-(propan-2-ylamino)-4-(2,2,2-trifluoroethoxy)pentanoate
CID 64707611
ethyl 2-methyl-2-(methylamino)-4-[propyl(2,2,2-trifluoroethyl)amino]pentanoate
CID 64710237
2-methyl-2-(methylamino)-4-octoxypentanoic acid
CID 64709002
ethyl 4-cyclobutyloxy-2-methyl-2-(methylamino)pentanoate
CID 64721136
ethyl 2-amino-4-butoxy-2-methylpentanoate
CID 64708941
methyl 2-methyl-2-(methylamino)-4-(3-methylbutoxy)pentanoate
CID 64706329

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-(methylamino)-4-(4,4,4-trifluorobutoxy)pentanoate?
The IUPAC name of ethyl 2-methyl-2-(methylamino)-4-(4,4,4-trifluorobutoxy)pentanoate (CID 82792603) is ethyl 2-methyl-2-(methylamino)-4-(4,4,4-trifluorobutoxy)pentanoate.
What is the SMILES notation for ethyl 2-methyl-2-(methylamino)-4-(4,4,4-trifluorobutoxy)pentanoate?
The canonical SMILES for ethyl 2-methyl-2-(methylamino)-4-(4,4,4-trifluorobutoxy)pentanoate is CCOC(=O)C(C)(CC(C)OCCCC(F)(F)F)NC.
What is the InChIKey of ethyl 2-methyl-2-(methylamino)-4-(4,4,4-trifluorobutoxy)pentanoate?
The InChIKey is DTFDJFKVDIOGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F3NO3/c1-5-19-11(18)12(3,17-4)9-10(2)20-8-6-7-13(14,15)16/h10,17H,5-9H2,1-4H3.
What are the key properties of ethyl 2-methyl-2-(methylamino)-4-(4,4,4-trifluorobutoxy)pentanoate?
ethyl 2-methyl-2-(methylamino)-4-(4,4,4-trifluorobutoxy)pentanoate has a molecular weight of 299.33 g/mol, XLogP of 2.67, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-(methylamino)-4-(4,4,4-trifluorobutoxy)pentanoate is sourced from PubChem (CID 82792603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).