ethyl (E)-2-fluoro-3-methyl-2-(trifluoromethyl)hex-4-enoate

C10H14F4O2 — CID 10752648

IUPACethyl (E)-2-fluoro-3-methyl-2-(trifluoromethyl)hex-4-enoate
SMILESC/C=C/C(C)C(F)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C10H14F4O2/c1-4-6-7(3)9(11,10(12,13)14)8(15)16-5-2/h4,6-7H,5H2,1-3H3/b6-4+
InChIKeyGEEUSRYSXBPCHF-GQCTYLIASA-N
MW242.21 g/mol
LogP3.03
Rot. Bonds4

About ethyl (E)-2-fluoro-3-methyl-2-(trifluoromethyl)hex-4-enoate

ethyl (E)-2-fluoro-3-methyl-2-(trifluoromethyl)hex-4-enoate (PubChem CID 10752648) has the molecular formula C10H14F4O2 and a molecular weight of 242.21 g/mol. Its IUPAC name is ethyl (E)-2-fluoro-3-methyl-2-(trifluoromethyl)hex-4-enoate.

Molecular Properties

Compound Nameethyl (E)-2-fluoro-3-methyl-2-(trifluoromethyl)hex-4-enoate
PubChem CID10752648
Molecular FormulaC10H14F4O2
Molecular Weight242.21 g/mol
Exact Mass242.09
IUPAC Nameethyl (E)-2-fluoro-3-methyl-2-(trifluoromethyl)hex-4-enoate
SMILESC/C=C/C(C)C(F)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C10H14F4O2/c1-4-6-7(3)9(11,10(12,13)14)8(15)16-5-2/h4,6-7H,5H2,1-3H3/b6-4+
InChIKeyGEEUSRYSXBPCHF-GQCTYLIASA-N
XLogP3.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.21
LogP ≤ 53.03
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-3-methyl-2-(trifluoromethyl)hex-4-enoate?
The IUPAC name of ethyl (E)-2-fluoro-3-methyl-2-(trifluoromethyl)hex-4-enoate (CID 10752648) is ethyl (E)-2-fluoro-3-methyl-2-(trifluoromethyl)hex-4-enoate.
What is the SMILES notation for ethyl (E)-2-fluoro-3-methyl-2-(trifluoromethyl)hex-4-enoate?
The canonical SMILES for ethyl (E)-2-fluoro-3-methyl-2-(trifluoromethyl)hex-4-enoate is C/C=C/C(C)C(F)(C(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl (E)-2-fluoro-3-methyl-2-(trifluoromethyl)hex-4-enoate?
The InChIKey is GEEUSRYSXBPCHF-GQCTYLIASA-N. The full InChI is InChI=1S/C10H14F4O2/c1-4-6-7(3)9(11,10(12,13)14)8(15)16-5-2/h4,6-7H,5H2,1-3H3/b6-4+.
What are the key properties of ethyl (E)-2-fluoro-3-methyl-2-(trifluoromethyl)hex-4-enoate?
ethyl (E)-2-fluoro-3-methyl-2-(trifluoromethyl)hex-4-enoate has a molecular weight of 242.21 g/mol, XLogP of 3.03, 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-3-methyl-2-(trifluoromethyl)hex-4-enoate is sourced from PubChem (CID 10752648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).