3,3,3-trifluoro-2-(2-methylphenyl)propanal

C10H9F3O — CID 84776669

IUPAC3,3,3-trifluoro-2-(2-methylphenyl)propanal
SMILESCc1ccccc1C(C=O)C(F)(F)F
InChIInChI=1S/C10H9F3O/c1-7-4-2-3-5-8(7)9(6-14)10(11,12)13/h2-6,9H,1H3
InChIKeyVXUJMUFRFBDMSP-UHFFFAOYSA-N
MW202.18 g/mol
LogP2.84
Rot. Bonds2

About 3,3,3-trifluoro-2-(2-methylphenyl)propanal

3,3,3-trifluoro-2-(2-methylphenyl)propanal (PubChem CID 84776669) has the molecular formula C10H9F3O and a molecular weight of 202.18 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(2-methylphenyl)propanal.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(2-methylphenyl)propanal
PubChem CID84776669
Molecular FormulaC10H9F3O
Molecular Weight202.18 g/mol
Exact Mass202.06
IUPAC Name3,3,3-trifluoro-2-(2-methylphenyl)propanal
SMILESCc1ccccc1C(C=O)C(F)(F)F
InChIInChI=1S/C10H9F3O/c1-7-4-2-3-5-8(7)9(6-14)10(11,12)13/h2-6,9H,1H3
InChIKeyVXUJMUFRFBDMSP-UHFFFAOYSA-N
XLogP2.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.18
LogP ≤ 52.84
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 3,3,3-trifluoro-2-(2-methylphenyl)propanal?
The IUPAC name of 3,3,3-trifluoro-2-(2-methylphenyl)propanal (CID 84776669) is 3,3,3-trifluoro-2-(2-methylphenyl)propanal.
What is the SMILES notation for 3,3,3-trifluoro-2-(2-methylphenyl)propanal?
The canonical SMILES for 3,3,3-trifluoro-2-(2-methylphenyl)propanal is Cc1ccccc1C(C=O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-(2-methylphenyl)propanal?
The InChIKey is VXUJMUFRFBDMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O/c1-7-4-2-3-5-8(7)9(6-14)10(11,12)13/h2-6,9H,1H3.
What are the key properties of 3,3,3-trifluoro-2-(2-methylphenyl)propanal?
3,3,3-trifluoro-2-(2-methylphenyl)propanal has a molecular weight of 202.18 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-(2-methylphenyl)propanal is sourced from PubChem (CID 84776669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).