3-methylidene-2-(trifluoromethyl)pent-4-enal

C7H7F3O — CID 142325072

IUPAC3-methylidene-2-(trifluoromethyl)pent-4-enal
SMILESC=CC(=C)C(C=O)C(F)(F)F
InChIInChI=1S/C7H7F3O/c1-3-5(2)6(4-11)7(8,9)10/h3-4,6H,1-2H2
InChIKeyCLMJQCWNPGEVRD-UHFFFAOYSA-N
MW164.13 g/mol
LogP2.11
Rot. Bonds3

About 3-methylidene-2-(trifluoromethyl)pent-4-enal

3-methylidene-2-(trifluoromethyl)pent-4-enal (PubChem CID 142325072) has the molecular formula C7H7F3O and a molecular weight of 164.13 g/mol. Its IUPAC name is 3-methylidene-2-(trifluoromethyl)pent-4-enal.

Molecular Properties

Compound Name3-methylidene-2-(trifluoromethyl)pent-4-enal
PubChem CID142325072
Molecular FormulaC7H7F3O
Molecular Weight164.13 g/mol
Exact Mass164.04
IUPAC Name3-methylidene-2-(trifluoromethyl)pent-4-enal
SMILESC=CC(=C)C(C=O)C(F)(F)F
InChIInChI=1S/C7H7F3O/c1-3-5(2)6(4-11)7(8,9)10/h3-4,6H,1-2H2
InChIKeyCLMJQCWNPGEVRD-UHFFFAOYSA-N
XLogP2.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.13
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,2-Difluoropent-4-enal
CID 23566279
2,2-Difluoro-3-methylpent-4-enal
CID 53751734
2-(Trifluoromethyl)but-3-enal
CID 87525568
2-(Trifluoromethyl)pent-4-enal
CID 141152081
4-(Trifluoromethyl)cyclohexa-2,4-diene-1-carbaldehyde
CID 148060312
2-(2,2,2-Trifluoroethyl)pent-4-enal
CID 149605706
5,6,6-Trifluorocyclohexa-2,4-diene-1-carbaldehyde
CID 150683511
6,6-Difluorocyclohexa-2,4-diene-1-carbaldehyde
CID 153973493
6-Methylidene-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carbaldehyde
CID 162350700
rel-(1R,3S)-2,2-Difluoro-3-vinylcyclopropane-1-carbaldehyde
CID 166560977
rel-(1R,3S)-3-ethenyl-2,2-difluorocyclopropane-1-carbaldehyde
CID 171035128
2-(1,2,2-Trifluoroethyl)pent-4-enal
CID 175421389

Frequently Asked Questions

What is the IUPAC name of 3-methylidene-2-(trifluoromethyl)pent-4-enal?
The IUPAC name of 3-methylidene-2-(trifluoromethyl)pent-4-enal (CID 142325072) is 3-methylidene-2-(trifluoromethyl)pent-4-enal.
What is the SMILES notation for 3-methylidene-2-(trifluoromethyl)pent-4-enal?
The canonical SMILES for 3-methylidene-2-(trifluoromethyl)pent-4-enal is C=CC(=C)C(C=O)C(F)(F)F.
What is the InChIKey of 3-methylidene-2-(trifluoromethyl)pent-4-enal?
The InChIKey is CLMJQCWNPGEVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3O/c1-3-5(2)6(4-11)7(8,9)10/h3-4,6H,1-2H2.
What are the key properties of 3-methylidene-2-(trifluoromethyl)pent-4-enal?
3-methylidene-2-(trifluoromethyl)pent-4-enal has a molecular weight of 164.13 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-2-(trifluoromethyl)pent-4-enal is sourced from PubChem (CID 142325072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).