4-fluoro-2-(3,3,3-trifluoroprop-1-en-2-yl)benzaldehyde

C10H6F4O — CID 130564906

IUPAC4-fluoro-2-(3,3,3-trifluoroprop-1-en-2-yl)benzaldehyde
SMILESC=C(c1cc(F)ccc1C=O)C(F)(F)F
InChIInChI=1S/C10H6F4O/c1-6(10(12,13)14)9-4-8(11)3-2-7(9)5-15/h2-5H,1H2
InChIKeyWHDMCZDSGHDRTA-UHFFFAOYSA-N
MW218.15 g/mol
LogP3.21
Rot. Bonds2

About 4-fluoro-2-(3,3,3-trifluoroprop-1-en-2-yl)benzaldehyde

4-fluoro-2-(3,3,3-trifluoroprop-1-en-2-yl)benzaldehyde (PubChem CID 130564906) has the molecular formula C10H6F4O and a molecular weight of 218.15 g/mol. Its IUPAC name is 4-fluoro-2-(3,3,3-trifluoroprop-1-en-2-yl)benzaldehyde.

Molecular Properties

Compound Name4-fluoro-2-(3,3,3-trifluoroprop-1-en-2-yl)benzaldehyde
PubChem CID130564906
Molecular FormulaC10H6F4O
Molecular Weight218.15 g/mol
Exact Mass218.04
IUPAC Name4-fluoro-2-(3,3,3-trifluoroprop-1-en-2-yl)benzaldehyde
SMILESC=C(c1cc(F)ccc1C=O)C(F)(F)F
InChIInChI=1S/C10H6F4O/c1-6(10(12,13)14)9-4-8(11)3-2-7(9)5-15/h2-5H,1H2
InChIKeyWHDMCZDSGHDRTA-UHFFFAOYSA-N
XLogP3.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.15
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(3,3,3-trifluoroprop-1-en-2-yl)benzaldehyde?
The IUPAC name of 4-fluoro-2-(3,3,3-trifluoroprop-1-en-2-yl)benzaldehyde (CID 130564906) is 4-fluoro-2-(3,3,3-trifluoroprop-1-en-2-yl)benzaldehyde.
What is the SMILES notation for 4-fluoro-2-(3,3,3-trifluoroprop-1-en-2-yl)benzaldehyde?
The canonical SMILES for 4-fluoro-2-(3,3,3-trifluoroprop-1-en-2-yl)benzaldehyde is C=C(c1cc(F)ccc1C=O)C(F)(F)F.
What is the InChIKey of 4-fluoro-2-(3,3,3-trifluoroprop-1-en-2-yl)benzaldehyde?
The InChIKey is WHDMCZDSGHDRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F4O/c1-6(10(12,13)14)9-4-8(11)3-2-7(9)5-15/h2-5H,1H2.
What are the key properties of 4-fluoro-2-(3,3,3-trifluoroprop-1-en-2-yl)benzaldehyde?
4-fluoro-2-(3,3,3-trifluoroprop-1-en-2-yl)benzaldehyde has a molecular weight of 218.15 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(3,3,3-trifluoroprop-1-en-2-yl)benzaldehyde is sourced from PubChem (CID 130564906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).