(2S)-3,3,3-trifluoro-2-methyl-2-phenylmethoxypropanal

C11H11F3O2 — CID 15852818

IUPAC(2S)-3,3,3-trifluoro-2-methyl-2-phenylmethoxypropanal
SMILESC[C@@](C=O)(OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C11H11F3O2/c1-10(8-15,11(12,13)14)16-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3/t10-/m0/s1
InChIKeyZZNVVNDWAUUFFY-JTQLQIEISA-N
MW232.20 g/mol
LogP2.72
Rot. Bonds4

About (2S)-3,3,3-trifluoro-2-methyl-2-phenylmethoxypropanal

(2S)-3,3,3-trifluoro-2-methyl-2-phenylmethoxypropanal (PubChem CID 15852818) has the molecular formula C11H11F3O2 and a molecular weight of 232.20 g/mol. Its IUPAC name is (2S)-3,3,3-trifluoro-2-methyl-2-phenylmethoxypropanal.

Molecular Properties

Compound Name(2S)-3,3,3-trifluoro-2-methyl-2-phenylmethoxypropanal
PubChem CID15852818
Molecular FormulaC11H11F3O2
Molecular Weight232.20 g/mol
Exact Mass232.07
IUPAC Name(2S)-3,3,3-trifluoro-2-methyl-2-phenylmethoxypropanal
SMILESC[C@@](C=O)(OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C11H11F3O2/c1-10(8-15,11(12,13)14)16-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3/t10-/m0/s1
InChIKeyZZNVVNDWAUUFFY-JTQLQIEISA-N
XLogP2.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.20
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3,3,3-trifluoro-2-methyl-2-phenylmethoxypropanal?
The IUPAC name of (2S)-3,3,3-trifluoro-2-methyl-2-phenylmethoxypropanal (CID 15852818) is (2S)-3,3,3-trifluoro-2-methyl-2-phenylmethoxypropanal.
What is the SMILES notation for (2S)-3,3,3-trifluoro-2-methyl-2-phenylmethoxypropanal?
The canonical SMILES for (2S)-3,3,3-trifluoro-2-methyl-2-phenylmethoxypropanal is C[C@@](C=O)(OCc1ccccc1)C(F)(F)F.
What is the InChIKey of (2S)-3,3,3-trifluoro-2-methyl-2-phenylmethoxypropanal?
The InChIKey is ZZNVVNDWAUUFFY-JTQLQIEISA-N. The full InChI is InChI=1S/C11H11F3O2/c1-10(8-15,11(12,13)14)16-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3/t10-/m0/s1.
What are the key properties of (2S)-3,3,3-trifluoro-2-methyl-2-phenylmethoxypropanal?
(2S)-3,3,3-trifluoro-2-methyl-2-phenylmethoxypropanal has a molecular weight of 232.20 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3,3-trifluoro-2-methyl-2-phenylmethoxypropanal is sourced from PubChem (CID 15852818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).