5,5,5-trifluoro-2-(trifluoromethyl)pent-2-enoate

C6H3F6O2- — CID 53445127

IUPAC5,5,5-trifluoro-2-(trifluoromethyl)pent-2-enoate
SMILESO=C([O-])C(=CCC(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H4F6O2/c7-5(8,9)2-1-3(4(13)14)6(10,11)12/h1H,2H2,(H,13,14)/p-1
InChIKeyQQXKHBWSXSEXRL-UHFFFAOYSA-M
MW221.08 g/mol
LogP1.18
Rot. Bonds2

About 5,5,5-trifluoro-2-(trifluoromethyl)pent-2-enoate

5,5,5-trifluoro-2-(trifluoromethyl)pent-2-enoate (PubChem CID 53445127) has the molecular formula C6H3F6O2- and a molecular weight of 221.08 g/mol. Its IUPAC name is 5,5,5-trifluoro-2-(trifluoromethyl)pent-2-enoate.

Molecular Properties

Compound Name5,5,5-trifluoro-2-(trifluoromethyl)pent-2-enoate
PubChem CID53445127
Molecular FormulaC6H3F6O2-
Molecular Weight221.08 g/mol
Exact Mass221.00
IUPAC Name5,5,5-trifluoro-2-(trifluoromethyl)pent-2-enoate
SMILESO=C([O-])C(=CCC(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H4F6O2/c7-5(8,9)2-1-3(4(13)14)6(10,11)12/h1H,2H2,(H,13,14)/p-1
InChIKeyQQXKHBWSXSEXRL-UHFFFAOYSA-M
XLogP1.18
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.08
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-5,5,5-trifluoropent-2-enoate
CID 154048908
cesium 3,3,3-trifluoropropanoate
CID 171782209
2-(3,3,3-trifluoropropylidene)butanedioic acid
CID 54284586
3-(1-methylcyclopentyl)-2-(trifluoromethyl)prop-2-enoate
CID 154221175
2-cyano-5,5,5-trifluoropent-2-enoic acid
CID 91416779
2-tert-butyl-4,4,4-trifluorobut-2-enoate
CID 154181955
sodium 2,2,2-trifluoroacetate
CID 517019
magnesium bis(2,2,2-trifluoroacetate)
CID 11139550
zinc 2,2,2-trifluoroacetate
CID 22604677
samarium;bis(2,2,2-trifluoroacetate)
CID 22462012
(Z)-5,5,5-trifluoropent-2-en-2-amine
CID 155429423
(E)-5,5,5-trifluoropent-2-enoic acid
CID 55296417

Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoro-2-(trifluoromethyl)pent-2-enoate?
The IUPAC name of 5,5,5-trifluoro-2-(trifluoromethyl)pent-2-enoate (CID 53445127) is 5,5,5-trifluoro-2-(trifluoromethyl)pent-2-enoate.
What is the SMILES notation for 5,5,5-trifluoro-2-(trifluoromethyl)pent-2-enoate?
The canonical SMILES for 5,5,5-trifluoro-2-(trifluoromethyl)pent-2-enoate is O=C([O-])C(=CCC(F)(F)F)C(F)(F)F.
What is the InChIKey of 5,5,5-trifluoro-2-(trifluoromethyl)pent-2-enoate?
The InChIKey is QQXKHBWSXSEXRL-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H4F6O2/c7-5(8,9)2-1-3(4(13)14)6(10,11)12/h1H,2H2,(H,13,14)/p-1.
What are the key properties of 5,5,5-trifluoro-2-(trifluoromethyl)pent-2-enoate?
5,5,5-trifluoro-2-(trifluoromethyl)pent-2-enoate has a molecular weight of 221.08 g/mol, XLogP of 1.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-2-(trifluoromethyl)pent-2-enoate is sourced from PubChem (CID 53445127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).