(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanal

C10H9F3O2 — CID 14711967

IUPAC(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanal
SMILESCO[C@](C=O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C10H9F3O2/c1-15-9(7-14,10(11,12)13)8-5-3-2-4-6-8/h2-7H,1H3/t9-/m1/s1
InChIKeyUICQTAXBNAAHHX-SECBINFHSA-N
MW218.17 g/mol
LogP2.29
Rot. Bonds3

About (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanal

(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanal (PubChem CID 14711967) has the molecular formula C10H9F3O2 and a molecular weight of 218.17 g/mol. Its IUPAC name is (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanal.

Molecular Properties

Compound Name(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanal
PubChem CID14711967
Molecular FormulaC10H9F3O2
Molecular Weight218.17 g/mol
Exact Mass218.06
IUPAC Name(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanal
SMILESCO[C@](C=O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C10H9F3O2/c1-15-9(7-14,10(11,12)13)8-5-3-2-4-6-8/h2-7H,1H3/t9-/m1/s1
InChIKeyUICQTAXBNAAHHX-SECBINFHSA-N
XLogP2.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.17
LogP ≤ 52.29
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-methoxy-2-phenylpropanal?
The IUPAC name of (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanal (CID 14711967) is (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanal.
What is the SMILES notation for (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanal?
The canonical SMILES for (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanal is CO[C@](C=O)(c1ccccc1)C(F)(F)F.
What is the InChIKey of (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanal?
The InChIKey is UICQTAXBNAAHHX-SECBINFHSA-N. The full InChI is InChI=1S/C10H9F3O2/c1-15-9(7-14,10(11,12)13)8-5-3-2-4-6-8/h2-7H,1H3/t9-/m1/s1.
What are the key properties of (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanal?
(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanal has a molecular weight of 218.17 g/mol, XLogP of 2.29, 3 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-methoxy-2-phenylpropanal is sourced from PubChem (CID 14711967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).