4-(trifluoromethyl)pent-4-enal

C6H7F3O — CID 177051712

IUPAC4-(trifluoromethyl)pent-4-enal
SMILESC=C(CCC=O)C(F)(F)F
InChIInChI=1S/C6H7F3O/c1-5(3-2-4-10)6(7,8)9/h4H,1-3H2
InChIKeyMZPZKNCDOMFZHQ-UHFFFAOYSA-N
MW152.11 g/mol
LogP2.08
Rot. Bonds3

About 4-(trifluoromethyl)pent-4-enal

4-(trifluoromethyl)pent-4-enal (PubChem CID 177051712) has the molecular formula C6H7F3O and a molecular weight of 152.11 g/mol. Its IUPAC name is 4-(trifluoromethyl)pent-4-enal.

Molecular Properties

Compound Name4-(trifluoromethyl)pent-4-enal
PubChem CID177051712
Molecular FormulaC6H7F3O
Molecular Weight152.11 g/mol
Exact Mass152.04
IUPAC Name4-(trifluoromethyl)pent-4-enal
SMILESC=C(CCC=O)C(F)(F)F
InChIInChI=1S/C6H7F3O/c1-5(3-2-4-10)6(7,8)9/h4H,1-3H2
InChIKeyMZPZKNCDOMFZHQ-UHFFFAOYSA-N
XLogP2.08
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.11
LogP ≤ 52.08
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 4-(trifluoromethyl)pent-4-enal?
The IUPAC name of 4-(trifluoromethyl)pent-4-enal (CID 177051712) is 4-(trifluoromethyl)pent-4-enal.
What is the SMILES notation for 4-(trifluoromethyl)pent-4-enal?
The canonical SMILES for 4-(trifluoromethyl)pent-4-enal is C=C(CCC=O)C(F)(F)F.
What is the InChIKey of 4-(trifluoromethyl)pent-4-enal?
The InChIKey is MZPZKNCDOMFZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3O/c1-5(3-2-4-10)6(7,8)9/h4H,1-3H2.
What are the key properties of 4-(trifluoromethyl)pent-4-enal?
4-(trifluoromethyl)pent-4-enal has a molecular weight of 152.11 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethyl)pent-4-enal is sourced from PubChem (CID 177051712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).