(3E)-2,3,5-trifluoro-4-propan-2-ylhexa-1,3,5-triene

C9H11F3 — CID 88539062

IUPAC(3E)-2,3,5-trifluoro-4-propan-2-ylhexa-1,3,5-triene
SMILESC=C(F)/C(F)=C(\C(=C)F)C(C)C
InChIInChI=1S/C9H11F3/c1-5(2)8(6(3)10)9(12)7(4)11/h5H,3-4H2,1-2H3/b9-8+
InChIKeyPKDUPVNRYHLQBM-CMDGGOBGSA-N
MW176.18 g/mol
LogP3.83
Rot. Bonds3

About (3E)-2,3,5-trifluoro-4-propan-2-ylhexa-1,3,5-triene

(3E)-2,3,5-trifluoro-4-propan-2-ylhexa-1,3,5-triene (PubChem CID 88539062) has the molecular formula C9H11F3 and a molecular weight of 176.18 g/mol. Its IUPAC name is (3E)-2,3,5-trifluoro-4-propan-2-ylhexa-1,3,5-triene.

Molecular Properties

Compound Name(3E)-2,3,5-trifluoro-4-propan-2-ylhexa-1,3,5-triene
PubChem CID88539062
Molecular FormulaC9H11F3
Molecular Weight176.18 g/mol
Exact Mass176.08
IUPAC Name(3E)-2,3,5-trifluoro-4-propan-2-ylhexa-1,3,5-triene
SMILESC=C(F)/C(F)=C(\C(=C)F)C(C)C
InChIInChI=1S/C9H11F3/c1-5(2)8(6(3)10)9(12)7(4)11/h5H,3-4H2,1-2H3/b9-8+
InChIKeyPKDUPVNRYHLQBM-CMDGGOBGSA-N
XLogP3.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.18
LogP ≤ 53.83
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 (3E)-2,3,5-trifluoro-4-propan-2-ylhexa-1,3,5-triene?
The IUPAC name of (3E)-2,3,5-trifluoro-4-propan-2-ylhexa-1,3,5-triene (CID 88539062) is (3E)-2,3,5-trifluoro-4-propan-2-ylhexa-1,3,5-triene.
What is the SMILES notation for (3E)-2,3,5-trifluoro-4-propan-2-ylhexa-1,3,5-triene?
The canonical SMILES for (3E)-2,3,5-trifluoro-4-propan-2-ylhexa-1,3,5-triene is C=C(F)/C(F)=C(\C(=C)F)C(C)C.
What is the InChIKey of (3E)-2,3,5-trifluoro-4-propan-2-ylhexa-1,3,5-triene?
The InChIKey is PKDUPVNRYHLQBM-CMDGGOBGSA-N. The full InChI is InChI=1S/C9H11F3/c1-5(2)8(6(3)10)9(12)7(4)11/h5H,3-4H2,1-2H3/b9-8+.
What are the key properties of (3E)-2,3,5-trifluoro-4-propan-2-ylhexa-1,3,5-triene?
(3E)-2,3,5-trifluoro-4-propan-2-ylhexa-1,3,5-triene has a molecular weight of 176.18 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2,3,5-trifluoro-4-propan-2-ylhexa-1,3,5-triene is sourced from PubChem (CID 88539062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).