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

C16H13F3O2 — CID 101004595

IUPAC(2S)-3,3,3-trifluoro-2-phenyl-2-phenylmethoxypropanal
SMILESO=C[C@@](OCc1ccccc1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C16H13F3O2/c17-16(18,19)15(12-20,14-9-5-2-6-10-14)21-11-13-7-3-1-4-8-13/h1-10,12H,11H2/t15-/m1/s1
InChIKeyNYAWIELFLOTMPK-OAHLLOKOSA-N
MW294.27 g/mol
LogP3.86
Rot. Bonds5

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

(2S)-3,3,3-trifluoro-2-phenyl-2-phenylmethoxypropanal (PubChem CID 101004595) has the molecular formula C16H13F3O2 and a molecular weight of 294.27 g/mol. Its IUPAC name is (2S)-3,3,3-trifluoro-2-phenyl-2-phenylmethoxypropanal.

Molecular Properties

Compound Name(2S)-3,3,3-trifluoro-2-phenyl-2-phenylmethoxypropanal
PubChem CID101004595
Molecular FormulaC16H13F3O2
Molecular Weight294.27 g/mol
Exact Mass294.09
IUPAC Name(2S)-3,3,3-trifluoro-2-phenyl-2-phenylmethoxypropanal
SMILESO=C[C@@](OCc1ccccc1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C16H13F3O2/c17-16(18,19)15(12-20,14-9-5-2-6-10-14)21-11-13-7-3-1-4-8-13/h1-10,12H,11H2/t15-/m1/s1
InChIKeyNYAWIELFLOTMPK-OAHLLOKOSA-N
XLogP3.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3,3,3-trifluoro-2-methyl-2-phenylmethoxypropanal
CID 15852818
(2S)-2-cyclohexyl-2-phenyl-2-phenylmethoxyacetaldehyde
CID 11974794
2-fluoro-2-methyl-3-phenylmethoxypropanal
CID 14267601
3-methoxy-2-methyl-2-phenylmethoxypentanal
CID 161465462
(1,1-difluoro-2,2-dimethylpropoxy)methylbenzene
CID 58044547
benzyl 4,4,4-trifluoro-3-formyl-3-hydroxybutanoate
CID 123643594
trifluoro(2-phenylmethoxypropan-2-yl)boranuide
CID 153353035
N-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)acetamide
CID 3658518
benzyl 2,2,3,3-tetrafluoro-3-phenylpropanoate
CID 118000580
(2R)-2-fluoro-2-phenylbutanal
CID 130623517
2-fluoro-3-phenylmethoxy-5-(trifluoromethyl)benzaldehyde
CID 146034992
(3R,4S)-3,5-bis(benzylperoxy)-2,2-difluoro-4-hydroxypentanal
CID 88507865

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3,3-trifluoro-2-phenyl-2-phenylmethoxypropanal?
The IUPAC name of (2S)-3,3,3-trifluoro-2-phenyl-2-phenylmethoxypropanal (CID 101004595) is (2S)-3,3,3-trifluoro-2-phenyl-2-phenylmethoxypropanal.
What is the SMILES notation for (2S)-3,3,3-trifluoro-2-phenyl-2-phenylmethoxypropanal?
The canonical SMILES for (2S)-3,3,3-trifluoro-2-phenyl-2-phenylmethoxypropanal is O=C[C@@](OCc1ccccc1)(c1ccccc1)C(F)(F)F.
What is the InChIKey of (2S)-3,3,3-trifluoro-2-phenyl-2-phenylmethoxypropanal?
The InChIKey is NYAWIELFLOTMPK-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H13F3O2/c17-16(18,19)15(12-20,14-9-5-2-6-10-14)21-11-13-7-3-1-4-8-13/h1-10,12H,11H2/t15-/m1/s1.
What are the key properties of (2S)-3,3,3-trifluoro-2-phenyl-2-phenylmethoxypropanal?
(2S)-3,3,3-trifluoro-2-phenyl-2-phenylmethoxypropanal has a molecular weight of 294.27 g/mol, XLogP of 3.86, 5 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-phenyl-2-phenylmethoxypropanal is sourced from PubChem (CID 101004595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).