methyl 2-[methyl(prop-2-ynyl)amino]-2-(trifluoromethyl)pent-4-ynoate

C11H12F3NO2 — CID 135038068

IUPACmethyl 2-[methyl(prop-2-ynyl)amino]-2-(trifluoromethyl)pent-4-ynoate
SMILESC#CCN(C)C(CC#C)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C11H12F3NO2/c1-5-7-10(9(16)17-4,11(12,13)14)15(3)8-6-2/h1-2H,7-8H2,3-4H3
InChIKeyORZKTOAVJIKREO-UHFFFAOYSA-N
MW247.22 g/mol
LogP1.05
Rot. Bonds4

About methyl 2-[methyl(prop-2-ynyl)amino]-2-(trifluoromethyl)pent-4-ynoate

methyl 2-[methyl(prop-2-ynyl)amino]-2-(trifluoromethyl)pent-4-ynoate (PubChem CID 135038068) has the molecular formula C11H12F3NO2 and a molecular weight of 247.22 g/mol. Its IUPAC name is methyl 2-[methyl(prop-2-ynyl)amino]-2-(trifluoromethyl)pent-4-ynoate.

Molecular Properties

Compound Namemethyl 2-[methyl(prop-2-ynyl)amino]-2-(trifluoromethyl)pent-4-ynoate
PubChem CID135038068
Molecular FormulaC11H12F3NO2
Molecular Weight247.22 g/mol
Exact Mass247.08
IUPAC Namemethyl 2-[methyl(prop-2-ynyl)amino]-2-(trifluoromethyl)pent-4-ynoate
SMILESC#CCN(C)C(CC#C)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C11H12F3NO2/c1-5-7-10(9(16)17-4,11(12,13)14)15(3)8-6-2/h1-2H,7-8H2,3-4H3
InChIKeyORZKTOAVJIKREO-UHFFFAOYSA-N
XLogP1.05
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-[methyl(prop-2-ynyl)amino]-2-(trifluoromethyl)pent-4-ynoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]-2-(trifluoromethyl)pent-4-ynoate
CID 135013591
Methyl 2-(methylamino)-2-(trifluoromethyl)pent-4-ynoate
CID 135038021
methyl (2S)-3-methyl-2-[methyl(2,2,2-trifluoroethyl)amino]butanoate
CID 163557686

Frequently Asked Questions

What is the IUPAC name of methyl 2-[methyl(prop-2-ynyl)amino]-2-(trifluoromethyl)pent-4-ynoate?
The IUPAC name of methyl 2-[methyl(prop-2-ynyl)amino]-2-(trifluoromethyl)pent-4-ynoate (CID 135038068) is methyl 2-[methyl(prop-2-ynyl)amino]-2-(trifluoromethyl)pent-4-ynoate.
What is the SMILES notation for methyl 2-[methyl(prop-2-ynyl)amino]-2-(trifluoromethyl)pent-4-ynoate?
The canonical SMILES for methyl 2-[methyl(prop-2-ynyl)amino]-2-(trifluoromethyl)pent-4-ynoate is C#CCN(C)C(CC#C)(C(=O)OC)C(F)(F)F.
What is the InChIKey of methyl 2-[methyl(prop-2-ynyl)amino]-2-(trifluoromethyl)pent-4-ynoate?
The InChIKey is ORZKTOAVJIKREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO2/c1-5-7-10(9(16)17-4,11(12,13)14)15(3)8-6-2/h1-2H,7-8H2,3-4H3.
What are the key properties of methyl 2-[methyl(prop-2-ynyl)amino]-2-(trifluoromethyl)pent-4-ynoate?
methyl 2-[methyl(prop-2-ynyl)amino]-2-(trifluoromethyl)pent-4-ynoate has a molecular weight of 247.22 g/mol, XLogP of 1.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[methyl(prop-2-ynyl)amino]-2-(trifluoromethyl)pent-4-ynoate is sourced from PubChem (CID 135038068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).