methyl 2-methyl-2-(propan-2-ylamino)-4-(4,4,4-trifluorobutoxy)butanoate

C13H24F3NO3 — CID 82793314

IUPACmethyl 2-methyl-2-(propan-2-ylamino)-4-(4,4,4-trifluorobutoxy)butanoate
SMILESCOC(=O)C(C)(CCOCCCC(F)(F)F)NC(C)C
InChIInChI=1S/C13H24F3NO3/c1-10(2)17-12(3,11(18)19-4)7-9-20-8-5-6-13(14,15)16/h10,17H,5-9H2,1-4H3
InChIKeyJNKPAEJFLGZXBK-UHFFFAOYSA-N
MW299.33 g/mol
LogP2.67
Rot. Bonds9

About methyl 2-methyl-2-(propan-2-ylamino)-4-(4,4,4-trifluorobutoxy)butanoate

methyl 2-methyl-2-(propan-2-ylamino)-4-(4,4,4-trifluorobutoxy)butanoate (PubChem CID 82793314) has the molecular formula C13H24F3NO3 and a molecular weight of 299.33 g/mol. Its IUPAC name is methyl 2-methyl-2-(propan-2-ylamino)-4-(4,4,4-trifluorobutoxy)butanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-(propan-2-ylamino)-4-(4,4,4-trifluorobutoxy)butanoate
PubChem CID82793314
Molecular FormulaC13H24F3NO3
Molecular Weight299.33 g/mol
Exact Mass299.17
IUPAC Namemethyl 2-methyl-2-(propan-2-ylamino)-4-(4,4,4-trifluorobutoxy)butanoate
SMILESCOC(=O)C(C)(CCOCCCC(F)(F)F)NC(C)C
InChIInChI=1S/C13H24F3NO3/c1-10(2)17-12(3,11(18)19-4)7-9-20-8-5-6-13(14,15)16/h10,17H,5-9H2,1-4H3
InChIKeyJNKPAEJFLGZXBK-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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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-(propan-2-ylamino)-4-(4,4,4-trifluorobutoxy)butanoate?
The IUPAC name of methyl 2-methyl-2-(propan-2-ylamino)-4-(4,4,4-trifluorobutoxy)butanoate (CID 82793314) is methyl 2-methyl-2-(propan-2-ylamino)-4-(4,4,4-trifluorobutoxy)butanoate.
What is the SMILES notation for methyl 2-methyl-2-(propan-2-ylamino)-4-(4,4,4-trifluorobutoxy)butanoate?
The canonical SMILES for methyl 2-methyl-2-(propan-2-ylamino)-4-(4,4,4-trifluorobutoxy)butanoate is COC(=O)C(C)(CCOCCCC(F)(F)F)NC(C)C.
What is the InChIKey of methyl 2-methyl-2-(propan-2-ylamino)-4-(4,4,4-trifluorobutoxy)butanoate?
The InChIKey is JNKPAEJFLGZXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F3NO3/c1-10(2)17-12(3,11(18)19-4)7-9-20-8-5-6-13(14,15)16/h10,17H,5-9H2,1-4H3.
What are the key properties of methyl 2-methyl-2-(propan-2-ylamino)-4-(4,4,4-trifluorobutoxy)butanoate?
methyl 2-methyl-2-(propan-2-ylamino)-4-(4,4,4-trifluorobutoxy)butanoate 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 methyl 2-methyl-2-(propan-2-ylamino)-4-(4,4,4-trifluorobutoxy)butanoate is sourced from PubChem (CID 82793314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).