2-(trifluoromethyl)hex-4-enal

C7H9F3O — CID 154175208

IUPAC2-(trifluoromethyl)hex-4-enal
SMILESCC=CCC(C=O)C(F)(F)F
InChIInChI=1S/C7H9F3O/c1-2-3-4-6(5-11)7(8,9)10/h2-3,5-6H,4H2,1H3
InChIKeyLCLRSQIIBNTGER-UHFFFAOYSA-N
MW166.14 g/mol
LogP2.33
Rot. Bonds3

About 2-(trifluoromethyl)hex-4-enal

2-(trifluoromethyl)hex-4-enal (PubChem CID 154175208) has the molecular formula C7H9F3O and a molecular weight of 166.14 g/mol. Its IUPAC name is 2-(trifluoromethyl)hex-4-enal.

Molecular Properties

Compound Name2-(trifluoromethyl)hex-4-enal
PubChem CID154175208
Molecular FormulaC7H9F3O
Molecular Weight166.14 g/mol
Exact Mass166.06
IUPAC Name2-(trifluoromethyl)hex-4-enal
SMILESCC=CCC(C=O)C(F)(F)F
InChIInChI=1S/C7H9F3O/c1-2-3-4-6(5-11)7(8,9)10/h2-3,5-6H,4H2,1H3
InChIKeyLCLRSQIIBNTGER-UHFFFAOYSA-N
XLogP2.33
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.14
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)hex-4-enal?
The IUPAC name of 2-(trifluoromethyl)hex-4-enal (CID 154175208) is 2-(trifluoromethyl)hex-4-enal.
What is the SMILES notation for 2-(trifluoromethyl)hex-4-enal?
The canonical SMILES for 2-(trifluoromethyl)hex-4-enal is CC=CCC(C=O)C(F)(F)F.
What is the InChIKey of 2-(trifluoromethyl)hex-4-enal?
The InChIKey is LCLRSQIIBNTGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3O/c1-2-3-4-6(5-11)7(8,9)10/h2-3,5-6H,4H2,1H3.
What are the key properties of 2-(trifluoromethyl)hex-4-enal?
2-(trifluoromethyl)hex-4-enal has a molecular weight of 166.14 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)hex-4-enal is sourced from PubChem (CID 154175208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).