methyl 3,3,3-trifluoro-2-methyl-2-(prop-2-ynylamino)propanoate

C8H10F3NO2 — CID 106523367

IUPACmethyl 3,3,3-trifluoro-2-methyl-2-(prop-2-ynylamino)propanoate
SMILESC#CCNC(C)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C8H10F3NO2/c1-4-5-12-7(2,6(13)14-3)8(9,10)11/h1,12H,5H2,2-3H3
InChIKeyLBMCGGYESDVVEK-UHFFFAOYSA-N
MW209.17 g/mol
LogP0.70
Rot. Bonds3

About methyl 3,3,3-trifluoro-2-methyl-2-(prop-2-ynylamino)propanoate

methyl 3,3,3-trifluoro-2-methyl-2-(prop-2-ynylamino)propanoate (PubChem CID 106523367) has the molecular formula C8H10F3NO2 and a molecular weight of 209.17 g/mol. Its IUPAC name is methyl 3,3,3-trifluoro-2-methyl-2-(prop-2-ynylamino)propanoate.

Molecular Properties

Compound Namemethyl 3,3,3-trifluoro-2-methyl-2-(prop-2-ynylamino)propanoate
PubChem CID106523367
Molecular FormulaC8H10F3NO2
Molecular Weight209.17 g/mol
Exact Mass209.07
IUPAC Namemethyl 3,3,3-trifluoro-2-methyl-2-(prop-2-ynylamino)propanoate
SMILESC#CCNC(C)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C8H10F3NO2/c1-4-5-12-7(2,6(13)14-3)8(9,10)11/h1,12H,5H2,2-3H3
InChIKeyLBMCGGYESDVVEK-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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Related Compounds

methyl 4-methoxy-2-methyl-2-(prop-2-ynylamino)butanoate
CID 62366335
methyl 2-(2-fluorophenyl)-2-(prop-2-ynylamino)propanoate
CID 62367199
dimethyl 2-tert-butyl-2-prop-2-ynylpropanedioate
CID 102072642
methyl 2,2-dimethylhex-5-ynoate
CID 122240223
ethyl 3-methoxy-2-methyl-2-(prop-2-ynylamino)propanoate
CID 62535315
2,2-difluoro-N-prop-2-ynylpropanamide
CID 126994443
methyl 2-methyl-2-(trifluoromethyl)butanoate
CID 20742589
methyl 2-(4-methoxyphenyl)-2-(prop-2-ynylamino)butanoate
CID 62365811
methyl 2-(4-bromophenyl)-2-(prop-2-ynylamino)butanoate
CID 62365459
methyl 2-phenyl-2-(prop-2-ynylamino)pentanoate
CID 62364955
bis(prop-2-ynyl) 2-fluoro-2-methylpropanedioate
CID 130209955
methyl 4-methyl-2-phenyl-2-(prop-2-ynylamino)pentanoate
CID 62365289

Frequently Asked Questions

What is the IUPAC name of methyl 3,3,3-trifluoro-2-methyl-2-(prop-2-ynylamino)propanoate?
The IUPAC name of methyl 3,3,3-trifluoro-2-methyl-2-(prop-2-ynylamino)propanoate (CID 106523367) is methyl 3,3,3-trifluoro-2-methyl-2-(prop-2-ynylamino)propanoate.
What is the SMILES notation for methyl 3,3,3-trifluoro-2-methyl-2-(prop-2-ynylamino)propanoate?
The canonical SMILES for methyl 3,3,3-trifluoro-2-methyl-2-(prop-2-ynylamino)propanoate is C#CCNC(C)(C(=O)OC)C(F)(F)F.
What is the InChIKey of methyl 3,3,3-trifluoro-2-methyl-2-(prop-2-ynylamino)propanoate?
The InChIKey is LBMCGGYESDVVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3NO2/c1-4-5-12-7(2,6(13)14-3)8(9,10)11/h1,12H,5H2,2-3H3.
What are the key properties of methyl 3,3,3-trifluoro-2-methyl-2-(prop-2-ynylamino)propanoate?
methyl 3,3,3-trifluoro-2-methyl-2-(prop-2-ynylamino)propanoate 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 3,3,3-trifluoro-2-methyl-2-(prop-2-ynylamino)propanoate is sourced from PubChem (CID 106523367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).