ethane;(3E)-3-fluoro-5-methyl-2-(trifluoromethoxy)hexa-1,3,5-triene

C10H14F4O — CID 144646521

IUPACethane;(3E)-3-fluoro-5-methyl-2-(trifluoromethoxy)hexa-1,3,5-triene
SMILESC=C(C)/C=C(/F)C(=C)OC(F)(F)F.CC
InChIInChI=1S/C8H8F4O.C2H6/c1-5(2)4-7(9)6(3)13-8(10,11)12;1-2/h4H,1,3H2,2H3;1-2H3/b7-4+;
InChIKeyWRDZLXZCDMYADP-KQGICBIGSA-N
MW226.21 g/mol
LogP4.49
Rot. Bonds3

About ethane;(3E)-3-fluoro-5-methyl-2-(trifluoromethoxy)hexa-1,3,5-triene

ethane;(3E)-3-fluoro-5-methyl-2-(trifluoromethoxy)hexa-1,3,5-triene (PubChem CID 144646521) has the molecular formula C10H14F4O and a molecular weight of 226.21 g/mol. Its IUPAC name is ethane;(3E)-3-fluoro-5-methyl-2-(trifluoromethoxy)hexa-1,3,5-triene.

Molecular Properties

Compound Nameethane;(3E)-3-fluoro-5-methyl-2-(trifluoromethoxy)hexa-1,3,5-triene
PubChem CID144646521
Molecular FormulaC10H14F4O
Molecular Weight226.21 g/mol
Exact Mass226.10
IUPAC Nameethane;(3E)-3-fluoro-5-methyl-2-(trifluoromethoxy)hexa-1,3,5-triene
SMILESC=C(C)/C=C(/F)C(=C)OC(F)(F)F.CC
InChIInChI=1S/C8H8F4O.C2H6/c1-5(2)4-7(9)6(3)13-8(10,11)12;1-2/h4H,1,3H2,2H3;1-2H3/b7-4+;
InChIKeyWRDZLXZCDMYADP-KQGICBIGSA-N
XLogP4.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.21
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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-fluoro-5-methyl-2-(trifluoromethoxy)hexa-1,3,5-triene?
The IUPAC name of ethane;(3E)-3-fluoro-5-methyl-2-(trifluoromethoxy)hexa-1,3,5-triene (CID 144646521) is ethane;(3E)-3-fluoro-5-methyl-2-(trifluoromethoxy)hexa-1,3,5-triene.
What is the SMILES notation for ethane;(3E)-3-fluoro-5-methyl-2-(trifluoromethoxy)hexa-1,3,5-triene?
The canonical SMILES for ethane;(3E)-3-fluoro-5-methyl-2-(trifluoromethoxy)hexa-1,3,5-triene is C=C(C)/C=C(/F)C(=C)OC(F)(F)F.CC.
What is the InChIKey of ethane;(3E)-3-fluoro-5-methyl-2-(trifluoromethoxy)hexa-1,3,5-triene?
The InChIKey is WRDZLXZCDMYADP-KQGICBIGSA-N. The full InChI is InChI=1S/C8H8F4O.C2H6/c1-5(2)4-7(9)6(3)13-8(10,11)12;1-2/h4H,1,3H2,2H3;1-2H3/b7-4+;.
What are the key properties of ethane;(3E)-3-fluoro-5-methyl-2-(trifluoromethoxy)hexa-1,3,5-triene?
ethane;(3E)-3-fluoro-5-methyl-2-(trifluoromethoxy)hexa-1,3,5-triene has a molecular weight of 226.21 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3E)-3-fluoro-5-methyl-2-(trifluoromethoxy)hexa-1,3,5-triene is sourced from PubChem (CID 144646521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).