methyl 2-(methylamino)-2-(trifluoromethyl)pent-4-ynoate

C8H10F3NO2 — CID 135038021

IUPACmethyl 2-(methylamino)-2-(trifluoromethyl)pent-4-ynoate
SMILESC#CCC(NC)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C8H10F3NO2/c1-4-5-7(12-2,6(13)14-3)8(9,10)11/h1,12H,5H2,2-3H3
InChIKeyVZEPGHLQGWADSN-UHFFFAOYSA-N
MW209.17 g/mol
LogP0.70
Rot. Bonds3

About methyl 2-(methylamino)-2-(trifluoromethyl)pent-4-ynoate

methyl 2-(methylamino)-2-(trifluoromethyl)pent-4-ynoate (PubChem CID 135038021) has the molecular formula C8H10F3NO2 and a molecular weight of 209.17 g/mol. Its IUPAC name is methyl 2-(methylamino)-2-(trifluoromethyl)pent-4-ynoate.

Molecular Properties

Compound Namemethyl 2-(methylamino)-2-(trifluoromethyl)pent-4-ynoate
PubChem CID135038021
Molecular FormulaC8H10F3NO2
Molecular Weight209.17 g/mol
Exact Mass209.07
IUPAC Namemethyl 2-(methylamino)-2-(trifluoromethyl)pent-4-ynoate
SMILESC#CCC(NC)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C8H10F3NO2/c1-4-5-7(12-2,6(13)14-3)8(9,10)11/h1,12H,5H2,2-3H3
InChIKeyVZEPGHLQGWADSN-UHFFFAOYSA-N
XLogP0.70
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.17
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(methylamino)-2-(trifluoromethyl)pent-4-ynoate?
The IUPAC name of methyl 2-(methylamino)-2-(trifluoromethyl)pent-4-ynoate (CID 135038021) is methyl 2-(methylamino)-2-(trifluoromethyl)pent-4-ynoate.
What is the SMILES notation for methyl 2-(methylamino)-2-(trifluoromethyl)pent-4-ynoate?
The canonical SMILES for methyl 2-(methylamino)-2-(trifluoromethyl)pent-4-ynoate is C#CCC(NC)(C(=O)OC)C(F)(F)F.
What is the InChIKey of methyl 2-(methylamino)-2-(trifluoromethyl)pent-4-ynoate?
The InChIKey is VZEPGHLQGWADSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3NO2/c1-4-5-7(12-2,6(13)14-3)8(9,10)11/h1,12H,5H2,2-3H3.
What are the key properties of methyl 2-(methylamino)-2-(trifluoromethyl)pent-4-ynoate?
methyl 2-(methylamino)-2-(trifluoromethyl)pent-4-ynoate has a molecular weight of 209.17 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(methylamino)-2-(trifluoromethyl)pent-4-ynoate is sourced from PubChem (CID 135038021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).