3-(4-hydroxybut-1-enyl)-5-(trifluoromethoxy)benzaldehyde

C12H11F3O3 — CID 170477457

IUPAC3-(4-hydroxybut-1-enyl)-5-(trifluoromethoxy)benzaldehyde
SMILESO=Cc1cc(C=CCCO)cc(OC(F)(F)F)c1
InChIInChI=1S/C12H11F3O3/c13-12(14,15)18-11-6-9(3-1-2-4-16)5-10(7-11)8-17/h1,3,5-8,16H,2,4H2
InChIKeyJEYPORBBPXTGQW-UHFFFAOYSA-N
MW260.21 g/mol
LogP2.79
Rot. Bonds5

About 3-(4-hydroxybut-1-enyl)-5-(trifluoromethoxy)benzaldehyde

3-(4-hydroxybut-1-enyl)-5-(trifluoromethoxy)benzaldehyde (PubChem CID 170477457) has the molecular formula C12H11F3O3 and a molecular weight of 260.21 g/mol. Its IUPAC name is 3-(4-hydroxybut-1-enyl)-5-(trifluoromethoxy)benzaldehyde.

Molecular Properties

Compound Name3-(4-hydroxybut-1-enyl)-5-(trifluoromethoxy)benzaldehyde
PubChem CID170477457
Molecular FormulaC12H11F3O3
Molecular Weight260.21 g/mol
Exact Mass260.07
IUPAC Name3-(4-hydroxybut-1-enyl)-5-(trifluoromethoxy)benzaldehyde
SMILESO=Cc1cc(C=CCCO)cc(OC(F)(F)F)c1
InChIInChI=1S/C12H11F3O3/c13-12(14,15)18-11-6-9(3-1-2-4-16)5-10(7-11)8-17/h1,3,5-8,16H,2,4H2
InChIKeyJEYPORBBPXTGQW-UHFFFAOYSA-N
XLogP2.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.21
LogP ≤ 52.79
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

3-(4-sulfanylbut-1-enyl)-5-(trifluoromethoxy)benzaldehyde
CID 170479239
ethyl 4-[3-formyl-5-(trifluoromethoxy)phenyl]but-3-enoate
CID 170797043
3-(2-hydroxyethyl)-5-(trifluoromethoxy)benzaldehyde
CID 164915264
3-[(E)-2-cyclopropylethenyl]-5-(trifluoromethoxy)benzaldehyde
CID 122476271
(Z)-4-[3,5-bis(trifluoromethyl)phenyl]but-3-en-1-ol
CID 118168632
3-formyl-5-(trifluoromethoxy)benzoic acid
CID 154727146
3-[3-bromo-5-(trifluoromethoxy)phenyl]prop-2-en-1-ol
CID 169454398
3-(trifluoromethoxy)-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]benzaldehyde
CID 122475563
ethyl 3-formyl-5-(trifluoromethoxy)benzoate
CID 164892904
4-[2-fluoro-4-(trifluoromethoxy)phenyl]but-3-en-1-ol
CID 170477398
4-[3-chloro-5-(trifluoromethyl)phenyl]but-3-en-1-ol
CID 170477050
3-phenyl-5-(trifluoromethoxy)benzaldehyde
CID 122475037

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxybut-1-enyl)-5-(trifluoromethoxy)benzaldehyde?
The IUPAC name of 3-(4-hydroxybut-1-enyl)-5-(trifluoromethoxy)benzaldehyde (CID 170477457) is 3-(4-hydroxybut-1-enyl)-5-(trifluoromethoxy)benzaldehyde.
What is the SMILES notation for 3-(4-hydroxybut-1-enyl)-5-(trifluoromethoxy)benzaldehyde?
The canonical SMILES for 3-(4-hydroxybut-1-enyl)-5-(trifluoromethoxy)benzaldehyde is O=Cc1cc(C=CCCO)cc(OC(F)(F)F)c1.
What is the InChIKey of 3-(4-hydroxybut-1-enyl)-5-(trifluoromethoxy)benzaldehyde?
The InChIKey is JEYPORBBPXTGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O3/c13-12(14,15)18-11-6-9(3-1-2-4-16)5-10(7-11)8-17/h1,3,5-8,16H,2,4H2.
What are the key properties of 3-(4-hydroxybut-1-enyl)-5-(trifluoromethoxy)benzaldehyde?
3-(4-hydroxybut-1-enyl)-5-(trifluoromethoxy)benzaldehyde has a molecular weight of 260.21 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxybut-1-enyl)-5-(trifluoromethoxy)benzaldehyde is sourced from PubChem (CID 170477457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).