ethane;(3E)-3-(4,4,4-trifluorobutoxy)hexa-1,3,5-triene

C12H19F3O — CID 144915870

IUPACethane;(3E)-3-(4,4,4-trifluorobutoxy)hexa-1,3,5-triene
SMILESC=C/C=C(\C=C)OCCCC(F)(F)F.CC
InChIInChI=1S/C10H13F3O.C2H6/c1-3-6-9(4-2)14-8-5-7-10(11,12)13;1-2/h3-4,6H,1-2,5,7-8H2;1-2H3/b9-6+;
InChIKeyGAVYLYOSWHJDTF-MLBSPLJJSA-N
MW236.28 g/mol
LogP4.63
Rot. Bonds6

About ethane;(3E)-3-(4,4,4-trifluorobutoxy)hexa-1,3,5-triene

ethane;(3E)-3-(4,4,4-trifluorobutoxy)hexa-1,3,5-triene (PubChem CID 144915870) has the molecular formula C12H19F3O and a molecular weight of 236.28 g/mol. Its IUPAC name is ethane;(3E)-3-(4,4,4-trifluorobutoxy)hexa-1,3,5-triene.

Molecular Properties

Compound Nameethane;(3E)-3-(4,4,4-trifluorobutoxy)hexa-1,3,5-triene
PubChem CID144915870
Molecular FormulaC12H19F3O
Molecular Weight236.28 g/mol
Exact Mass236.14
IUPAC Nameethane;(3E)-3-(4,4,4-trifluorobutoxy)hexa-1,3,5-triene
SMILESC=C/C=C(\C=C)OCCCC(F)(F)F.CC
InChIInChI=1S/C10H13F3O.C2H6/c1-3-6-9(4-2)14-8-5-7-10(11,12)13;1-2/h3-4,6H,1-2,5,7-8H2;1-2H3/b9-6+;
InChIKeyGAVYLYOSWHJDTF-MLBSPLJJSA-N
XLogP4.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.28
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;(3E)-3-(4,4,4-trifluorobutoxy)hexa-1,3,5-triene?
The IUPAC name of ethane;(3E)-3-(4,4,4-trifluorobutoxy)hexa-1,3,5-triene (CID 144915870) is ethane;(3E)-3-(4,4,4-trifluorobutoxy)hexa-1,3,5-triene.
What is the SMILES notation for ethane;(3E)-3-(4,4,4-trifluorobutoxy)hexa-1,3,5-triene?
The canonical SMILES for ethane;(3E)-3-(4,4,4-trifluorobutoxy)hexa-1,3,5-triene is C=C/C=C(\C=C)OCCCC(F)(F)F.CC.
What is the InChIKey of ethane;(3E)-3-(4,4,4-trifluorobutoxy)hexa-1,3,5-triene?
The InChIKey is GAVYLYOSWHJDTF-MLBSPLJJSA-N. The full InChI is InChI=1S/C10H13F3O.C2H6/c1-3-6-9(4-2)14-8-5-7-10(11,12)13;1-2/h3-4,6H,1-2,5,7-8H2;1-2H3/b9-6+;.
What are the key properties of ethane;(3E)-3-(4,4,4-trifluorobutoxy)hexa-1,3,5-triene?
ethane;(3E)-3-(4,4,4-trifluorobutoxy)hexa-1,3,5-triene has a molecular weight of 236.28 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3E)-3-(4,4,4-trifluorobutoxy)hexa-1,3,5-triene is sourced from PubChem (CID 144915870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).