prop-2-ynyl 4,4,4-trifluoro-3-methylbut-2-enoate

C8H7F3O2 — CID 123147594

IUPACprop-2-ynyl 4,4,4-trifluoro-3-methylbut-2-enoate
SMILESC#CCOC(=O)C=C(C)C(F)(F)F
InChIInChI=1S/C8H7F3O2/c1-3-4-13-7(12)5-6(2)8(9,10)11/h1,5H,4H2,2H3
InChIKeyITLZWJAEXMLMDT-UHFFFAOYSA-N
MW192.14 g/mol
LogP1.67
Rot. Bonds2

About prop-2-ynyl 4,4,4-trifluoro-3-methylbut-2-enoate

prop-2-ynyl 4,4,4-trifluoro-3-methylbut-2-enoate (PubChem CID 123147594) has the molecular formula C8H7F3O2 and a molecular weight of 192.14 g/mol. Its IUPAC name is prop-2-ynyl 4,4,4-trifluoro-3-methylbut-2-enoate.

Molecular Properties

Compound Nameprop-2-ynyl 4,4,4-trifluoro-3-methylbut-2-enoate
PubChem CID123147594
Molecular FormulaC8H7F3O2
Molecular Weight192.14 g/mol
Exact Mass192.04
IUPAC Nameprop-2-ynyl 4,4,4-trifluoro-3-methylbut-2-enoate
SMILESC#CCOC(=O)C=C(C)C(F)(F)F
InChIInChI=1S/C8H7F3O2/c1-3-4-13-7(12)5-6(2)8(9,10)11/h1,5H,4H2,2H3
InChIKeyITLZWJAEXMLMDT-UHFFFAOYSA-N
XLogP1.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.14
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-prop-2-ynoxybut-2-enoate
CID 134974971
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CID 130209955
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CID 169439765
prop-2-ynyl 2-acetamidoacetate
CID 131210561
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[cyano(difluoro)methyl] prop-2-ynyl carbonate
CID 126722901
prop-2-ynyl 2,2-dichloropropanoate
CID 131201308
1-O-nonyl 4-O-prop-2-ynyl (E)-but-2-enedioate
CID 91701223
1-O-hexadecyl 4-O-prop-2-ynyl (E)-but-2-enedioate
CID 91698197
prop-2-ynyl (2E,4E)-7,11-dimethyldodeca-2,4,10-trienoate
CID 88841097
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CID 130611902

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 4,4,4-trifluoro-3-methylbut-2-enoate?
The IUPAC name of prop-2-ynyl 4,4,4-trifluoro-3-methylbut-2-enoate (CID 123147594) is prop-2-ynyl 4,4,4-trifluoro-3-methylbut-2-enoate.
What is the SMILES notation for prop-2-ynyl 4,4,4-trifluoro-3-methylbut-2-enoate?
The canonical SMILES for prop-2-ynyl 4,4,4-trifluoro-3-methylbut-2-enoate is C#CCOC(=O)C=C(C)C(F)(F)F.
What is the InChIKey of prop-2-ynyl 4,4,4-trifluoro-3-methylbut-2-enoate?
The InChIKey is ITLZWJAEXMLMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3O2/c1-3-4-13-7(12)5-6(2)8(9,10)11/h1,5H,4H2,2H3.
What are the key properties of prop-2-ynyl 4,4,4-trifluoro-3-methylbut-2-enoate?
prop-2-ynyl 4,4,4-trifluoro-3-methylbut-2-enoate has a molecular weight of 192.14 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 4,4,4-trifluoro-3-methylbut-2-enoate is sourced from PubChem (CID 123147594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).