(E)-2-methylidene-3-(trifluoromethyl)pent-3-enal

C7H7F3O — CID 143603950

IUPAC(E)-2-methylidene-3-(trifluoromethyl)pent-3-enal
SMILESC=C(C=O)/C(=C\C)C(F)(F)F
InChIInChI=1S/C7H7F3O/c1-3-6(5(2)4-11)7(8,9)10/h3-4H,2H2,1H3/b6-3+
InChIKeyBQFZPKIAMZGJJJ-ZZXKWVIFSA-N
MW164.13 g/mol
LogP2.25
Rot. Bonds2

About (E)-2-methylidene-3-(trifluoromethyl)pent-3-enal

(E)-2-methylidene-3-(trifluoromethyl)pent-3-enal (PubChem CID 143603950) has the molecular formula C7H7F3O and a molecular weight of 164.13 g/mol. Its IUPAC name is (E)-2-methylidene-3-(trifluoromethyl)pent-3-enal.

Molecular Properties

Compound Name(E)-2-methylidene-3-(trifluoromethyl)pent-3-enal
PubChem CID143603950
Molecular FormulaC7H7F3O
Molecular Weight164.13 g/mol
Exact Mass164.04
IUPAC Name(E)-2-methylidene-3-(trifluoromethyl)pent-3-enal
SMILESC=C(C=O)/C(=C\C)C(F)(F)F
InChIInChI=1S/C7H7F3O/c1-3-6(5(2)4-11)7(8,9)10/h3-4H,2H2,1H3/b6-3+
InChIKeyBQFZPKIAMZGJJJ-ZZXKWVIFSA-N
XLogP2.25
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.13
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-methylidene-3-(trifluoromethyl)pent-3-enal?
The IUPAC name of (E)-2-methylidene-3-(trifluoromethyl)pent-3-enal (CID 143603950) is (E)-2-methylidene-3-(trifluoromethyl)pent-3-enal.
What is the SMILES notation for (E)-2-methylidene-3-(trifluoromethyl)pent-3-enal?
The canonical SMILES for (E)-2-methylidene-3-(trifluoromethyl)pent-3-enal is C=C(C=O)/C(=C\C)C(F)(F)F.
What is the InChIKey of (E)-2-methylidene-3-(trifluoromethyl)pent-3-enal?
The InChIKey is BQFZPKIAMZGJJJ-ZZXKWVIFSA-N. The full InChI is InChI=1S/C7H7F3O/c1-3-6(5(2)4-11)7(8,9)10/h3-4H,2H2,1H3/b6-3+.
What are the key properties of (E)-2-methylidene-3-(trifluoromethyl)pent-3-enal?
(E)-2-methylidene-3-(trifluoromethyl)pent-3-enal has a molecular weight of 164.13 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methylidene-3-(trifluoromethyl)pent-3-enal is sourced from PubChem (CID 143603950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).