2-hydroxy-2-(phenylmethoxymethyl)-3-[4-(trifluoromethyl)phenyl]propanal

C18H17F3O3 — CID 170120976

IUPAC2-hydroxy-2-(phenylmethoxymethyl)-3-[4-(trifluoromethyl)phenyl]propanal
SMILESO=CC(O)(COCc1ccccc1)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H17F3O3/c19-18(20,21)16-8-6-14(7-9-16)10-17(23,12-22)13-24-11-15-4-2-1-3-5-15/h1-9,12,23H,10-11,13H2
InChIKeyAQYTWOOZWPQEJD-UHFFFAOYSA-N
MW338.33 g/mol
LogP3.39
Rot. Bonds7

About 2-hydroxy-2-(phenylmethoxymethyl)-3-[4-(trifluoromethyl)phenyl]propanal

2-hydroxy-2-(phenylmethoxymethyl)-3-[4-(trifluoromethyl)phenyl]propanal (PubChem CID 170120976) has the molecular formula C18H17F3O3 and a molecular weight of 338.33 g/mol. Its IUPAC name is 2-hydroxy-2-(phenylmethoxymethyl)-3-[4-(trifluoromethyl)phenyl]propanal.

Molecular Properties

Compound Name2-hydroxy-2-(phenylmethoxymethyl)-3-[4-(trifluoromethyl)phenyl]propanal
PubChem CID170120976
Molecular FormulaC18H17F3O3
Molecular Weight338.33 g/mol
Exact Mass338.11
IUPAC Name2-hydroxy-2-(phenylmethoxymethyl)-3-[4-(trifluoromethyl)phenyl]propanal
SMILESO=CC(O)(COCc1ccccc1)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H17F3O3/c19-18(20,21)16-8-6-14(7-9-16)10-17(23,12-22)13-24-11-15-4-2-1-3-5-15/h1-9,12,23H,10-11,13H2
InChIKeyAQYTWOOZWPQEJD-UHFFFAOYSA-N
XLogP3.39
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-2-methyl-3-phenylmethoxypropanal
CID 14267601
N-(phenylmethoxymethyl)-N-[[4-(trifluoromethyl)phenyl]methyl]sulfamoyl chloride
CID 151674085
1-phenyl-2-[[4-(trifluoromethyl)phenyl]methoxy]ethanone
CID 53254076
2-[[4-(trifluoromethyl)phenyl]methoxy]acetic acid
CID 69381817
2-fluoro-2-(phenylmethoxymethyl)propanedioic acid
CID 67878922
(2S)-2-phenyl-1-[4-(trifluoromethyl)phenyl]propan-2-ol
CID 146163800
2-fluoro-2-methyl-3-phenylmethoxypropan-1-ol
CID 10821802
1-benzyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea
CID 24664664
[difluoro-[4-[3-oxo-3-phenylmethoxy-2-phenylmethoxycarbonyl-2-[[4-(trifluoromethyl)phenyl]methyl]propyl]phenyl]methyl]phosphonic acid
CID 59932197
[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propoxy]methylbenzene
CID 139782867
2-hydroxy-6-oxo-2-(phenylmethoxymethyl)-6-(4-tritylpiperazin-1-yl)hexanal
CID 162716390
2,2-difluorobut-3-enoxymethylbenzene
CID 170548757

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-(phenylmethoxymethyl)-3-[4-(trifluoromethyl)phenyl]propanal?
The IUPAC name of 2-hydroxy-2-(phenylmethoxymethyl)-3-[4-(trifluoromethyl)phenyl]propanal (CID 170120976) is 2-hydroxy-2-(phenylmethoxymethyl)-3-[4-(trifluoromethyl)phenyl]propanal.
What is the SMILES notation for 2-hydroxy-2-(phenylmethoxymethyl)-3-[4-(trifluoromethyl)phenyl]propanal?
The canonical SMILES for 2-hydroxy-2-(phenylmethoxymethyl)-3-[4-(trifluoromethyl)phenyl]propanal is O=CC(O)(COCc1ccccc1)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-hydroxy-2-(phenylmethoxymethyl)-3-[4-(trifluoromethyl)phenyl]propanal?
The InChIKey is AQYTWOOZWPQEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3O3/c19-18(20,21)16-8-6-14(7-9-16)10-17(23,12-22)13-24-11-15-4-2-1-3-5-15/h1-9,12,23H,10-11,13H2.
What are the key properties of 2-hydroxy-2-(phenylmethoxymethyl)-3-[4-(trifluoromethyl)phenyl]propanal?
2-hydroxy-2-(phenylmethoxymethyl)-3-[4-(trifluoromethyl)phenyl]propanal has a molecular weight of 338.33 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-(phenylmethoxymethyl)-3-[4-(trifluoromethyl)phenyl]propanal is sourced from PubChem (CID 170120976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).