benzaldehyde;2,2,2-trifluoroacetic acid

C9H7F3O3 — CID 160861235

IUPACbenzaldehyde;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=Cc1ccccc1
InChIInChI=1S/C7H6O.C2HF3O2/c8-6-7-4-2-1-3-5-7;3-2(4,5)1(6)7/h1-6H;(H,6,7)
InChIKeySKNACJDVQXGUTB-UHFFFAOYSA-N
MW220.15 g/mol
LogP2.13
Rot. Bonds1

About benzaldehyde;2,2,2-trifluoroacetic acid

benzaldehyde;2,2,2-trifluoroacetic acid (PubChem CID 160861235) has the molecular formula C9H7F3O3 and a molecular weight of 220.15 g/mol. Its IUPAC name is benzaldehyde;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namebenzaldehyde;2,2,2-trifluoroacetic acid
PubChem CID160861235
Molecular FormulaC9H7F3O3
Molecular Weight220.15 g/mol
Exact Mass220.03
IUPAC Namebenzaldehyde;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=Cc1ccccc1
InChIInChI=1S/C7H6O.C2HF3O2/c8-6-7-4-2-1-3-5-7;3-2(4,5)1(6)7/h1-6H;(H,6,7)
InChIKeySKNACJDVQXGUTB-UHFFFAOYSA-N
XLogP2.13
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.15
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzaldehyde;2,2,2-trifluoroacetic acid?
The IUPAC name of benzaldehyde;2,2,2-trifluoroacetic acid (CID 160861235) is benzaldehyde;2,2,2-trifluoroacetic acid.
What is the SMILES notation for benzaldehyde;2,2,2-trifluoroacetic acid?
The canonical SMILES for benzaldehyde;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=Cc1ccccc1.
What is the InChIKey of benzaldehyde;2,2,2-trifluoroacetic acid?
The InChIKey is SKNACJDVQXGUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O.C2HF3O2/c8-6-7-4-2-1-3-5-7;3-2(4,5)1(6)7/h1-6H;(H,6,7).
What are the key properties of benzaldehyde;2,2,2-trifluoroacetic acid?
benzaldehyde;2,2,2-trifluoroacetic acid has a molecular weight of 220.15 g/mol, XLogP of 2.13, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzaldehyde;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 160861235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).