ethyl (2R)-2-(trifluoromethyl)pent-4-enoate

C8H11F3O2 — CID 134892707

IUPACethyl (2R)-2-(trifluoromethyl)pent-4-enoate
SMILESC=CC[C@H](C(=O)OCC)C(F)(F)F
InChIInChI=1S/C8H11F3O2/c1-3-5-6(8(9,10)11)7(12)13-4-2/h3,6H,1,4-5H2,2H3/t6-/m1/s1
InChIKeyUIZWEBUMEYLRMI-ZCFIWIBFSA-N
MW196.17 g/mol
LogP2.30
Rot. Bonds4

About ethyl (2R)-2-(trifluoromethyl)pent-4-enoate

ethyl (2R)-2-(trifluoromethyl)pent-4-enoate (PubChem CID 134892707) has the molecular formula C8H11F3O2 and a molecular weight of 196.17 g/mol. Its IUPAC name is ethyl (2R)-2-(trifluoromethyl)pent-4-enoate.

Molecular Properties

Compound Nameethyl (2R)-2-(trifluoromethyl)pent-4-enoate
PubChem CID134892707
Molecular FormulaC8H11F3O2
Molecular Weight196.17 g/mol
Exact Mass196.07
IUPAC Nameethyl (2R)-2-(trifluoromethyl)pent-4-enoate
SMILESC=CC[C@H](C(=O)OCC)C(F)(F)F
InChIInChI=1S/C8H11F3O2/c1-3-5-6(8(9,10)11)7(12)13-4-2/h3,6H,1,4-5H2,2H3/t6-/m1/s1
InChIKeyUIZWEBUMEYLRMI-ZCFIWIBFSA-N
XLogP2.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.17
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-(trifluoromethyl)pent-4-enoate?
The IUPAC name of ethyl (2R)-2-(trifluoromethyl)pent-4-enoate (CID 134892707) is ethyl (2R)-2-(trifluoromethyl)pent-4-enoate.
What is the SMILES notation for ethyl (2R)-2-(trifluoromethyl)pent-4-enoate?
The canonical SMILES for ethyl (2R)-2-(trifluoromethyl)pent-4-enoate is C=CC[C@H](C(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl (2R)-2-(trifluoromethyl)pent-4-enoate?
The InChIKey is UIZWEBUMEYLRMI-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H11F3O2/c1-3-5-6(8(9,10)11)7(12)13-4-2/h3,6H,1,4-5H2,2H3/t6-/m1/s1.
What are the key properties of ethyl (2R)-2-(trifluoromethyl)pent-4-enoate?
ethyl (2R)-2-(trifluoromethyl)pent-4-enoate has a molecular weight of 196.17 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-(trifluoromethyl)pent-4-enoate is sourced from PubChem (CID 134892707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).