methyl 5,5,5-trifluoropent-2-enoate

C6H7F3O2 — CID 74023734

IUPACmethyl 5,5,5-trifluoropent-2-enoate
SMILESCOC(=O)C=CCC(F)(F)F
InChIInChI=1S/C6H7F3O2/c1-11-5(10)3-2-4-6(7,8)9/h2-3H,4H2,1H3
InChIKeyCBCRVZGCRHFMSL-UHFFFAOYSA-N
MW168.11 g/mol
LogP1.67
Rot. Bonds2

About methyl 5,5,5-trifluoropent-2-enoate

methyl 5,5,5-trifluoropent-2-enoate (PubChem CID 74023734) has the molecular formula C6H7F3O2 and a molecular weight of 168.11 g/mol. Its IUPAC name is methyl 5,5,5-trifluoropent-2-enoate.

Molecular Properties

Compound Namemethyl 5,5,5-trifluoropent-2-enoate
PubChem CID74023734
Molecular FormulaC6H7F3O2
Molecular Weight168.11 g/mol
Exact Mass168.04
IUPAC Namemethyl 5,5,5-trifluoropent-2-enoate
SMILESCOC(=O)C=CCC(F)(F)F
InChIInChI=1S/C6H7F3O2/c1-11-5(10)3-2-4-6(7,8)9/h2-3H,4H2,1H3
InChIKeyCBCRVZGCRHFMSL-UHFFFAOYSA-N
XLogP1.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.11
LogP ≤ 51.67
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

Methyl 2-hexenoate
CID 61310
Methyl 2-hexenoate, (2E)-
CID 5364409
Methyl 2-pentenoate
CID 5364718
Crotonic acid, 4-fluoro-, methyl ester
CID 6433333
Methyl 4,4,4-trifluorocrotonate
CID 5371282
2,2,2-Trifluoroethyl crotonate
CID 5709615
Methyl 4,4,5,5,6,6,6-heptafluoro-2-hexenoate
CID 71420998
Ethyl 5,5,5-trifluoropent-2-enoate
CID 15104041
cis-2-Penten-1-ol, trifluoroacetate
CID 11816234
Methyl 4,4,5,5,6,6,6-heptafluoro-2-methylhex-2-enoate
CID 71411375
Ethyl (2E)-4,4,5,5,6,6,6-heptafluorohex-2-enoate
CID 131853136
Ethyl 4,4,5,5,6,6,6-heptafluorohex-2-enoate
CID 154120336

Frequently Asked Questions

What is the IUPAC name of methyl 5,5,5-trifluoropent-2-enoate?
The IUPAC name of methyl 5,5,5-trifluoropent-2-enoate (CID 74023734) is methyl 5,5,5-trifluoropent-2-enoate.
What is the SMILES notation for methyl 5,5,5-trifluoropent-2-enoate?
The canonical SMILES for methyl 5,5,5-trifluoropent-2-enoate is COC(=O)C=CCC(F)(F)F.
What is the InChIKey of methyl 5,5,5-trifluoropent-2-enoate?
The InChIKey is CBCRVZGCRHFMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3O2/c1-11-5(10)3-2-4-6(7,8)9/h2-3H,4H2,1H3.
What are the key properties of methyl 5,5,5-trifluoropent-2-enoate?
methyl 5,5,5-trifluoropent-2-enoate has a molecular weight of 168.11 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 methyl 5,5,5-trifluoropent-2-enoate is sourced from PubChem (CID 74023734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).