ethyl (E)-2-fluoro-2-(trifluoromethyl)hex-4-enoate

C9H12F4O2 — CID 10680830

IUPACethyl (E)-2-fluoro-2-(trifluoromethyl)hex-4-enoate
SMILESC/C=C/CC(F)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C9H12F4O2/c1-3-5-6-8(10,9(11,12)13)7(14)15-4-2/h3,5H,4,6H2,1-2H3/b5-3+
InChIKeyJOECHERUSBUAKM-HWKANZROSA-N
MW228.18 g/mol
LogP2.79
Rot. Bonds4

About ethyl (E)-2-fluoro-2-(trifluoromethyl)hex-4-enoate

ethyl (E)-2-fluoro-2-(trifluoromethyl)hex-4-enoate (PubChem CID 10680830) has the molecular formula C9H12F4O2 and a molecular weight of 228.18 g/mol. Its IUPAC name is ethyl (E)-2-fluoro-2-(trifluoromethyl)hex-4-enoate.

Molecular Properties

Compound Nameethyl (E)-2-fluoro-2-(trifluoromethyl)hex-4-enoate
PubChem CID10680830
Molecular FormulaC9H12F4O2
Molecular Weight228.18 g/mol
Exact Mass228.08
IUPAC Nameethyl (E)-2-fluoro-2-(trifluoromethyl)hex-4-enoate
SMILESC/C=C/CC(F)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C9H12F4O2/c1-3-5-6-8(10,9(11,12)13)7(14)15-4-2/h3,5H,4,6H2,1-2H3/b5-3+
InChIKeyJOECHERUSBUAKM-HWKANZROSA-N
XLogP2.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.18
LogP ≤ 52.79
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 (E)-2-fluoro-2-(trifluoromethyl)hex-4-enoate?
The IUPAC name of ethyl (E)-2-fluoro-2-(trifluoromethyl)hex-4-enoate (CID 10680830) is ethyl (E)-2-fluoro-2-(trifluoromethyl)hex-4-enoate.
What is the SMILES notation for ethyl (E)-2-fluoro-2-(trifluoromethyl)hex-4-enoate?
The canonical SMILES for ethyl (E)-2-fluoro-2-(trifluoromethyl)hex-4-enoate is C/C=C/CC(F)(C(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl (E)-2-fluoro-2-(trifluoromethyl)hex-4-enoate?
The InChIKey is JOECHERUSBUAKM-HWKANZROSA-N. The full InChI is InChI=1S/C9H12F4O2/c1-3-5-6-8(10,9(11,12)13)7(14)15-4-2/h3,5H,4,6H2,1-2H3/b5-3+.
What are the key properties of ethyl (E)-2-fluoro-2-(trifluoromethyl)hex-4-enoate?
ethyl (E)-2-fluoro-2-(trifluoromethyl)hex-4-enoate has a molecular weight of 228.18 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-fluoro-2-(trifluoromethyl)hex-4-enoate is sourced from PubChem (CID 10680830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).