3-hydroxy-3-[3-(trifluoromethoxy)phenyl]propanal

C10H9F3O3 — CID 107105425

IUPAC3-hydroxy-3-[3-(trifluoromethoxy)phenyl]propanal
SMILESO=CCC(O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C10H9F3O3/c11-10(12,13)16-8-3-1-2-7(6-8)9(15)4-5-14/h1-3,5-6,9,15H,4H2
InChIKeyXIRXGEPWNSVPFH-UHFFFAOYSA-N
MW234.17 g/mol
LogP2.21
Rot. Bonds4

About 3-hydroxy-3-[3-(trifluoromethoxy)phenyl]propanal

3-hydroxy-3-[3-(trifluoromethoxy)phenyl]propanal (PubChem CID 107105425) has the molecular formula C10H9F3O3 and a molecular weight of 234.17 g/mol. Its IUPAC name is 3-hydroxy-3-[3-(trifluoromethoxy)phenyl]propanal.

Molecular Properties

Compound Name3-hydroxy-3-[3-(trifluoromethoxy)phenyl]propanal
PubChem CID107105425
Molecular FormulaC10H9F3O3
Molecular Weight234.17 g/mol
Exact Mass234.05
IUPAC Name3-hydroxy-3-[3-(trifluoromethoxy)phenyl]propanal
SMILESO=CCC(O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C10H9F3O3/c11-10(12,13)16-8-3-1-2-7(6-8)9(15)4-5-14/h1-3,5-6,9,15H,4H2
InChIKeyXIRXGEPWNSVPFH-UHFFFAOYSA-N
XLogP2.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.17
LogP ≤ 52.21
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-amino-1-[3-(trifluoromethoxy)phenyl]ethanol;hydrochloride
CID 122199367
4-(methylamino)-3-[3-(trifluoromethoxy)phenyl]butanal
CID 170080547
3-[3-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]propanal
CID 87670212
2-phenoxy-1-[3-(trifluoromethoxy)phenyl]ethanol
CID 62918071
3-methoxy-3-methyl-1-[3-(trifluoromethoxy)phenyl]butan-1-ol
CID 103027521
(2R)-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]acetic acid
CID 96874577
4-ethoxy-1-[3-(trifluoromethoxy)phenyl]butan-1-ol
CID 105096658
2-(2-bromophenyl)-1-[3-(trifluoromethoxy)phenyl]ethanol
CID 62918413
3-methyl-1-[3-(trifluoromethoxy)phenyl]hexan-1-ol
CID 107105020
3-chloro-1-[3-(trifluoromethoxy)phenyl]propane-1,2-diol
CID 171862621
3,4-dihydroxy-4-[3-(trifluoromethoxy)phenyl]butanoic acid
CID 171878263
2-(oxolan-2-yl)-1-[3-(trifluoromethoxy)phenyl]ethanol
CID 62918574

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-[3-(trifluoromethoxy)phenyl]propanal?
The IUPAC name of 3-hydroxy-3-[3-(trifluoromethoxy)phenyl]propanal (CID 107105425) is 3-hydroxy-3-[3-(trifluoromethoxy)phenyl]propanal.
What is the SMILES notation for 3-hydroxy-3-[3-(trifluoromethoxy)phenyl]propanal?
The canonical SMILES for 3-hydroxy-3-[3-(trifluoromethoxy)phenyl]propanal is O=CCC(O)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 3-hydroxy-3-[3-(trifluoromethoxy)phenyl]propanal?
The InChIKey is XIRXGEPWNSVPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O3/c11-10(12,13)16-8-3-1-2-7(6-8)9(15)4-5-14/h1-3,5-6,9,15H,4H2.
What are the key properties of 3-hydroxy-3-[3-(trifluoromethoxy)phenyl]propanal?
3-hydroxy-3-[3-(trifluoromethoxy)phenyl]propanal has a molecular weight of 234.17 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-[3-(trifluoromethoxy)phenyl]propanal is sourced from PubChem (CID 107105425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).