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

C9H13F3O — CID 157037906

IUPACethane;(3E)-3-(trifluoromethoxy)hexa-1,3,5-triene
SMILESC=C/C=C(\C=C)OC(F)(F)F.CC
InChIInChI=1S/C7H7F3O.C2H6/c1-3-5-6(4-2)11-7(8,9)10;1-2/h3-5H,1-2H2;1-2H3/b6-5+;
InChIKeyXOSDNIDHOFCYHY-IPZCTEOASA-N
MW194.20 g/mol
LogP3.80
Rot. Bonds3

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

ethane;(3E)-3-(trifluoromethoxy)hexa-1,3,5-triene (PubChem CID 157037906) has the molecular formula C9H13F3O and a molecular weight of 194.20 g/mol. Its IUPAC name is ethane;(3E)-3-(trifluoromethoxy)hexa-1,3,5-triene.

Molecular Properties

Compound Nameethane;(3E)-3-(trifluoromethoxy)hexa-1,3,5-triene
PubChem CID157037906
Molecular FormulaC9H13F3O
Molecular Weight194.20 g/mol
Exact Mass194.09
IUPAC Nameethane;(3E)-3-(trifluoromethoxy)hexa-1,3,5-triene
SMILESC=C/C=C(\C=C)OC(F)(F)F.CC
InChIInChI=1S/C7H7F3O.C2H6/c1-3-5-6(4-2)11-7(8,9)10;1-2/h3-5H,1-2H2;1-2H3/b6-5+;
InChIKeyXOSDNIDHOFCYHY-IPZCTEOASA-N
XLogP3.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.20
LogP ≤ 53.80
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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Related Compounds

(3E)-5-methyl-4-(trifluoromethoxy)hexa-1,3-diene
CID 174302119
(3E)-3-methyl-4-(trifluoromethoxy)penta-1,3-diene
CID 143902904
(2E,4E)-2-ethenyl-4-(trifluoromethoxy)hexa-2,4-dien-1-amine
CID 144992736
trifluoromethyl prop-2-enoate
CID 10197737
(3Z)-3-fluoro-2-methyl-4-(trifluoromethoxy)hexa-1,3,5-triene
CID 145431433
[(3E)-hexa-1,3,5-trien-3-yl] 2-bromoacetate
CID 171508339
(3Z,5E)-2-fluoro-3-methyl-5-(trifluoromethoxy)hepta-1,3,5-triene
CID 135268108
2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethyl-trimethylazanium
CID 171492309
1-[(3E)-hexa-1,3,5-trien-3-yl]oxy-4-[2-[4-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]propan-2-yl]benzene
CID 142614427
N-[(3E,5E)-3-methyl-6-(trifluoromethoxy)octa-3,5,7-trien-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 135139087
(1Z,3Z)-1-[(3E)-hexa-1,3,5-trien-3-yl]oxyhexa-1,3,5-triene
CID 145478435
ethane;1-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]oxybenzene
CID 144940147

Frequently Asked Questions

What is the IUPAC name of ethane;(3E)-3-(trifluoromethoxy)hexa-1,3,5-triene?
The IUPAC name of ethane;(3E)-3-(trifluoromethoxy)hexa-1,3,5-triene (CID 157037906) is ethane;(3E)-3-(trifluoromethoxy)hexa-1,3,5-triene.
What is the SMILES notation for ethane;(3E)-3-(trifluoromethoxy)hexa-1,3,5-triene?
The canonical SMILES for ethane;(3E)-3-(trifluoromethoxy)hexa-1,3,5-triene is C=C/C=C(\C=C)OC(F)(F)F.CC.
What is the InChIKey of ethane;(3E)-3-(trifluoromethoxy)hexa-1,3,5-triene?
The InChIKey is XOSDNIDHOFCYHY-IPZCTEOASA-N. The full InChI is InChI=1S/C7H7F3O.C2H6/c1-3-5-6(4-2)11-7(8,9)10;1-2/h3-5H,1-2H2;1-2H3/b6-5+;.
What are the key properties of ethane;(3E)-3-(trifluoromethoxy)hexa-1,3,5-triene?
ethane;(3E)-3-(trifluoromethoxy)hexa-1,3,5-triene has a molecular weight of 194.20 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3E)-3-(trifluoromethoxy)hexa-1,3,5-triene is sourced from PubChem (CID 157037906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).