(3Z)-4-methyl-2-(trifluoromethyl)hexa-1,3,5-triene

C8H9F3 — CID 87430172

IUPAC(3Z)-4-methyl-2-(trifluoromethyl)hexa-1,3,5-triene
SMILESC=C/C(C)=C\C(=C)C(F)(F)F
InChIInChI=1S/C8H9F3/c1-4-6(2)5-7(3)8(9,10)11/h4-5H,1,3H2,2H3/b6-5-
InChIKeyOYWRJOTYUUJTHD-WAYWQWQTSA-N
MW162.15 g/mol
LogP3.24
Rot. Bonds2

About (3Z)-4-methyl-2-(trifluoromethyl)hexa-1,3,5-triene

(3Z)-4-methyl-2-(trifluoromethyl)hexa-1,3,5-triene (PubChem CID 87430172) has the molecular formula C8H9F3 and a molecular weight of 162.15 g/mol. Its IUPAC name is (3Z)-4-methyl-2-(trifluoromethyl)hexa-1,3,5-triene.

Molecular Properties

Compound Name(3Z)-4-methyl-2-(trifluoromethyl)hexa-1,3,5-triene
PubChem CID87430172
Molecular FormulaC8H9F3
Molecular Weight162.15 g/mol
Exact Mass162.07
IUPAC Name(3Z)-4-methyl-2-(trifluoromethyl)hexa-1,3,5-triene
SMILESC=C/C(C)=C\C(=C)C(F)(F)F
InChIInChI=1S/C8H9F3/c1-4-6(2)5-7(3)8(9,10)11/h4-5H,1,3H2,2H3/b6-5-
InChIKeyOYWRJOTYUUJTHD-WAYWQWQTSA-N
XLogP3.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.15
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-4-methyl-2-(trifluoromethyl)hexa-1,3,5-triene?
The IUPAC name of (3Z)-4-methyl-2-(trifluoromethyl)hexa-1,3,5-triene (CID 87430172) is (3Z)-4-methyl-2-(trifluoromethyl)hexa-1,3,5-triene.
What is the SMILES notation for (3Z)-4-methyl-2-(trifluoromethyl)hexa-1,3,5-triene?
The canonical SMILES for (3Z)-4-methyl-2-(trifluoromethyl)hexa-1,3,5-triene is C=C/C(C)=C\C(=C)C(F)(F)F.
What is the InChIKey of (3Z)-4-methyl-2-(trifluoromethyl)hexa-1,3,5-triene?
The InChIKey is OYWRJOTYUUJTHD-WAYWQWQTSA-N. The full InChI is InChI=1S/C8H9F3/c1-4-6(2)5-7(3)8(9,10)11/h4-5H,1,3H2,2H3/b6-5-.
What are the key properties of (3Z)-4-methyl-2-(trifluoromethyl)hexa-1,3,5-triene?
(3Z)-4-methyl-2-(trifluoromethyl)hexa-1,3,5-triene has a molecular weight of 162.15 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-4-methyl-2-(trifluoromethyl)hexa-1,3,5-triene is sourced from PubChem (CID 87430172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).