2-(trifluoromethyl)prop-2-enal

C4H3F3O — CID 6328846

IUPAC2-(trifluoromethyl)prop-2-enal
SMILESC=C(C=O)C(F)(F)F
InChIInChI=1S/C4H3F3O/c1-3(2-8)4(5,6)7/h2H,1H2
InChIKeyQCPZADNQQXESPI-UHFFFAOYSA-N
MW124.06 g/mol
LogP1.30
Rot. Bonds1

About 2-(trifluoromethyl)prop-2-enal

2-(trifluoromethyl)prop-2-enal (PubChem CID 6328846) has the molecular formula C4H3F3O and a molecular weight of 124.06 g/mol. Its IUPAC name is 2-(trifluoromethyl)prop-2-enal.

Molecular Properties

Compound Name2-(trifluoromethyl)prop-2-enal
PubChem CID6328846
Molecular FormulaC4H3F3O
Molecular Weight124.06 g/mol
Exact Mass124.01
IUPAC Name2-(trifluoromethyl)prop-2-enal
SMILESC=C(C=O)C(F)(F)F
InChIInChI=1S/C4H3F3O/c1-3(2-8)4(5,6)7/h2H,1H2
InChIKeyQCPZADNQQXESPI-UHFFFAOYSA-N
XLogP1.30
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.06
LogP ≤ 51.30
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)prop-2-enal?
The IUPAC name of 2-(trifluoromethyl)prop-2-enal (CID 6328846) is 2-(trifluoromethyl)prop-2-enal.
What is the SMILES notation for 2-(trifluoromethyl)prop-2-enal?
The canonical SMILES for 2-(trifluoromethyl)prop-2-enal is C=C(C=O)C(F)(F)F.
What is the InChIKey of 2-(trifluoromethyl)prop-2-enal?
The InChIKey is QCPZADNQQXESPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3F3O/c1-3(2-8)4(5,6)7/h2H,1H2.
What are the key properties of 2-(trifluoromethyl)prop-2-enal?
2-(trifluoromethyl)prop-2-enal has a molecular weight of 124.06 g/mol, XLogP of 1.30, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)prop-2-enal is sourced from PubChem (CID 6328846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).