2-[(E)-7,7,7-trifluorohept-4-enyl]oxirane

C9H13F3O — CID 135023309

IUPAC2-[(E)-7,7,7-trifluorohept-4-enyl]oxirane
SMILESFC(F)(F)C/C=C/CCCC1CO1
InChIInChI=1S/C9H13F3O/c10-9(11,12)6-4-2-1-3-5-8-7-13-8/h2,4,8H,1,3,5-7H2/b4-2+
InChIKeyBYQWUQZYBVWNCV-DUXPYHPUSA-N
MW194.20 g/mol
LogP3.06
Rot. Bonds5

About 2-[(E)-7,7,7-trifluorohept-4-enyl]oxirane

2-[(E)-7,7,7-trifluorohept-4-enyl]oxirane (PubChem CID 135023309) has the molecular formula C9H13F3O and a molecular weight of 194.20 g/mol. Its IUPAC name is 2-[(E)-7,7,7-trifluorohept-4-enyl]oxirane.

Molecular Properties

Compound Name2-[(E)-7,7,7-trifluorohept-4-enyl]oxirane
PubChem CID135023309
Molecular FormulaC9H13F3O
Molecular Weight194.20 g/mol
Exact Mass194.09
IUPAC Name2-[(E)-7,7,7-trifluorohept-4-enyl]oxirane
SMILESFC(F)(F)C/C=C/CCCC1CO1
InChIInChI=1S/C9H13F3O/c10-9(11,12)6-4-2-1-3-5-8-7-13-8/h2,4,8H,1,3,5-7H2/b4-2+
InChIKeyBYQWUQZYBVWNCV-DUXPYHPUSA-N
XLogP3.06
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.20
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-(9,9,10,10,11,11,12,12,12-Nonafluorododec-7-en-1-yl)oxirane
CID 129750134
2-(9,9,9-Trifluoronon-7-en-1-yl)oxirane
CID 129750535
2-[(E)-9,9,9-trifluoronon-6-enyl]oxirane
CID 162401105
2-[(E)-9,9,10,10,10-pentafluorodec-6-enyl]oxirane
CID 164669326
2-(12,12,12-Trifluorododec-10-enyl)oxirane
CID 150671006
2-(4,4,5,5,6,6,8,8,8-Nonafluorooct-2-enyl)oxirane
CID 175157793
2-[(E)-hex-4-enyl]oxirane
CID 141160189
2-Oct-4-enyloxirane
CID 142666275
2-Hex-4-enyloxirane
CID 173147162
2-Hepta-3,6-dienyloxirane
CID 173793995
(2R)-2-[(Z)-hept-4-enyl]oxirane
CID 44190683
2-[(3E)-hepta-3,6-dienyl]oxirane
CID 102073491

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-7,7,7-trifluorohept-4-enyl]oxirane?
The IUPAC name of 2-[(E)-7,7,7-trifluorohept-4-enyl]oxirane (CID 135023309) is 2-[(E)-7,7,7-trifluorohept-4-enyl]oxirane.
What is the SMILES notation for 2-[(E)-7,7,7-trifluorohept-4-enyl]oxirane?
The canonical SMILES for 2-[(E)-7,7,7-trifluorohept-4-enyl]oxirane is FC(F)(F)C/C=C/CCCC1CO1.
What is the InChIKey of 2-[(E)-7,7,7-trifluorohept-4-enyl]oxirane?
The InChIKey is BYQWUQZYBVWNCV-DUXPYHPUSA-N. The full InChI is InChI=1S/C9H13F3O/c10-9(11,12)6-4-2-1-3-5-8-7-13-8/h2,4,8H,1,3,5-7H2/b4-2+.
What are the key properties of 2-[(E)-7,7,7-trifluorohept-4-enyl]oxirane?
2-[(E)-7,7,7-trifluorohept-4-enyl]oxirane has a molecular weight of 194.20 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-7,7,7-trifluorohept-4-enyl]oxirane is sourced from PubChem (CID 135023309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).