3-(2,3,3-trifluorocyclobuten-1-yl)prop-2-enal

C7H5F3O — CID 54327827

IUPAC3-(2,3,3-trifluorocyclobuten-1-yl)prop-2-enal
SMILESO=CC=CC1=C(F)C(F)(F)C1
InChIInChI=1S/C7H5F3O/c8-6-5(2-1-3-11)4-7(6,9)10/h1-3H,4H2
InChIKeyPBXSKUPHLQGDMM-UHFFFAOYSA-N
MW162.11 g/mol
LogP2.00
Rot. Bonds2

About 3-(2,3,3-trifluorocyclobuten-1-yl)prop-2-enal

3-(2,3,3-trifluorocyclobuten-1-yl)prop-2-enal (PubChem CID 54327827) has the molecular formula C7H5F3O and a molecular weight of 162.11 g/mol. Its IUPAC name is 3-(2,3,3-trifluorocyclobuten-1-yl)prop-2-enal.

Molecular Properties

Compound Name3-(2,3,3-trifluorocyclobuten-1-yl)prop-2-enal
PubChem CID54327827
Molecular FormulaC7H5F3O
Molecular Weight162.11 g/mol
Exact Mass162.03
IUPAC Name3-(2,3,3-trifluorocyclobuten-1-yl)prop-2-enal
SMILESO=CC=CC1=C(F)C(F)(F)C1
InChIInChI=1S/C7H5F3O/c8-6-5(2-1-3-11)4-7(6,9)10/h1-3H,4H2
InChIKeyPBXSKUPHLQGDMM-UHFFFAOYSA-N
XLogP2.00
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.11
LogP ≤ 52.00
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'}

Analyze 3-(2,3,3-trifluorocyclobuten-1-yl)prop-2-enal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2,3,3-trifluorocyclobuten-1-yl)prop-2-enal?
The IUPAC name of 3-(2,3,3-trifluorocyclobuten-1-yl)prop-2-enal (CID 54327827) is 3-(2,3,3-trifluorocyclobuten-1-yl)prop-2-enal.
What is the SMILES notation for 3-(2,3,3-trifluorocyclobuten-1-yl)prop-2-enal?
The canonical SMILES for 3-(2,3,3-trifluorocyclobuten-1-yl)prop-2-enal is O=CC=CC1=C(F)C(F)(F)C1.
What is the InChIKey of 3-(2,3,3-trifluorocyclobuten-1-yl)prop-2-enal?
The InChIKey is PBXSKUPHLQGDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3O/c8-6-5(2-1-3-11)4-7(6,9)10/h1-3H,4H2.
What are the key properties of 3-(2,3,3-trifluorocyclobuten-1-yl)prop-2-enal?
3-(2,3,3-trifluorocyclobuten-1-yl)prop-2-enal has a molecular weight of 162.11 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,3-trifluorocyclobuten-1-yl)prop-2-enal is sourced from PubChem (CID 54327827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).