ethyl 5,5,5-trifluoropent-2-ynoate

C7H7F3O2 — CID 130116152

IUPACethyl 5,5,5-trifluoropent-2-ynoate
SMILESCCOC(=O)C#CCC(F)(F)F
InChIInChI=1S/C7H7F3O2/c1-2-12-6(11)4-3-5-7(8,9)10/h2,5H2,1H3
InChIKeyNNIZPYCFYJUXQZ-UHFFFAOYSA-N
MW180.12 g/mol
LogP1.51
Rot. Bonds1

About ethyl 5,5,5-trifluoropent-2-ynoate

ethyl 5,5,5-trifluoropent-2-ynoate (PubChem CID 130116152) has the molecular formula C7H7F3O2 and a molecular weight of 180.12 g/mol. Its IUPAC name is ethyl 5,5,5-trifluoropent-2-ynoate.

Molecular Properties

Compound Nameethyl 5,5,5-trifluoropent-2-ynoate
PubChem CID130116152
Molecular FormulaC7H7F3O2
Molecular Weight180.12 g/mol
Exact Mass180.04
IUPAC Nameethyl 5,5,5-trifluoropent-2-ynoate
SMILESCCOC(=O)C#CCC(F)(F)F
InChIInChI=1S/C7H7F3O2/c1-2-12-6(11)4-3-5-7(8,9)10/h2,5H2,1H3
InChIKeyNNIZPYCFYJUXQZ-UHFFFAOYSA-N
XLogP1.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.12
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethyl 5,5,5-trifluoropent-2-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

ethyl 4-hydroxy-4-methylpent-2-ynoate
CID 11228926
ethyl 4-[2-[2-[2-(4-ethoxy-4-oxobut-2-ynoxy)ethoxy]ethoxy]ethoxy]but-2-ynoate
CID 59918021
ethyl 5,5-dimethyl-4-oxohex-2-ynoate
CID 71445796
ethyl 4-formyloxybut-2-ynoate
CID 134897600
ethyl 5-ethoxycarbonyloxy-5,5-diphenylpent-2-ynoate
CID 15533454
4-ethoxy-4-oxobut-2-ynoate
CID 71360575
4-O-[6-[4-[6-[4-[6-[4-[6-[4-[6-(4-ethoxy-4-oxobut-2-ynoyl)oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexyl] 1-O-ethyl but-2-ynedioate
CID 132916282
ethyl 3-[2-(trifluoromethyl)phenyl]prop-2-ynoate
CID 53434762
ethyl prop-2-ynoate
CID 12182
ethyl 3-fluoro-3-methyl-2-oxobutanoate
CID 10511185
ethyl 4-amino-6,6-difluorohex-2-ynoate
CID 165467100
ethyl 4-[(E)-3-methoxy-3-oxoprop-1-enoxy]but-2-ynoate
CID 46887409

Frequently Asked Questions

What is the IUPAC name of ethyl 5,5,5-trifluoropent-2-ynoate?
The IUPAC name of ethyl 5,5,5-trifluoropent-2-ynoate (CID 130116152) is ethyl 5,5,5-trifluoropent-2-ynoate.
What is the SMILES notation for ethyl 5,5,5-trifluoropent-2-ynoate?
The canonical SMILES for ethyl 5,5,5-trifluoropent-2-ynoate is CCOC(=O)C#CCC(F)(F)F.
What is the InChIKey of ethyl 5,5,5-trifluoropent-2-ynoate?
The InChIKey is NNIZPYCFYJUXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3O2/c1-2-12-6(11)4-3-5-7(8,9)10/h2,5H2,1H3.
What are the key properties of ethyl 5,5,5-trifluoropent-2-ynoate?
ethyl 5,5,5-trifluoropent-2-ynoate has a molecular weight of 180.12 g/mol, XLogP of 1.51, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,5,5-trifluoropent-2-ynoate is sourced from PubChem (CID 130116152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).