3-[(E)-2-cyclopropylethenyl]-5-(trifluoromethoxy)benzaldehyde

C13H11F3O2 — CID 122476271

IUPAC3-[(E)-2-cyclopropylethenyl]-5-(trifluoromethoxy)benzaldehyde
SMILESO=Cc1cc(/C=C/C2CC2)cc(OC(F)(F)F)c1
InChIInChI=1S/C13H11F3O2/c14-13(15,16)18-12-6-10(4-3-9-1-2-9)5-11(7-12)8-17/h3-9H,1-2H2/b4-3+
InChIKeyDJHHWLBJNRZGJP-ONEGZZNKSA-N
MW256.22 g/mol
LogP3.82
Rot. Bonds4

About 3-[(E)-2-cyclopropylethenyl]-5-(trifluoromethoxy)benzaldehyde

3-[(E)-2-cyclopropylethenyl]-5-(trifluoromethoxy)benzaldehyde (PubChem CID 122476271) has the molecular formula C13H11F3O2 and a molecular weight of 256.22 g/mol. Its IUPAC name is 3-[(E)-2-cyclopropylethenyl]-5-(trifluoromethoxy)benzaldehyde.

Molecular Properties

Compound Name3-[(E)-2-cyclopropylethenyl]-5-(trifluoromethoxy)benzaldehyde
PubChem CID122476271
Molecular FormulaC13H11F3O2
Molecular Weight256.22 g/mol
Exact Mass256.07
IUPAC Name3-[(E)-2-cyclopropylethenyl]-5-(trifluoromethoxy)benzaldehyde
SMILESO=Cc1cc(/C=C/C2CC2)cc(OC(F)(F)F)c1
InChIInChI=1S/C13H11F3O2/c14-13(15,16)18-12-6-10(4-3-9-1-2-9)5-11(7-12)8-17/h3-9H,1-2H2/b4-3+
InChIKeyDJHHWLBJNRZGJP-ONEGZZNKSA-N
XLogP3.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 53.82
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

3-(trifluoromethoxy)-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]benzaldehyde
CID 122475563
3-(4-hydroxybut-1-enyl)-5-(trifluoromethoxy)benzaldehyde
CID 170477457
3-(4-sulfanylbut-1-enyl)-5-(trifluoromethoxy)benzaldehyde
CID 170479239
3-formyl-5-(trifluoromethoxy)benzoic acid
CID 154727146
3-(2-hydroxyethyl)-5-(trifluoromethoxy)benzaldehyde
CID 164915264
ethyl 4-[3-formyl-5-(trifluoromethoxy)phenyl]but-3-enoate
CID 170797043
3-phenyl-5-(trifluoromethoxy)benzaldehyde
CID 122475037
methane;3-(trifluoromethoxy)benzaldehyde
CID 143923091
ethyl 3-formyl-5-(trifluoromethoxy)benzoate
CID 164892904
3-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzaldehyde
CID 118811729
formyl chloride;3-(trifluoromethoxy)benzaldehyde
CID 174520799
3-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-5-(trifluoromethoxy)benzaldehyde
CID 122476736

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-cyclopropylethenyl]-5-(trifluoromethoxy)benzaldehyde?
The IUPAC name of 3-[(E)-2-cyclopropylethenyl]-5-(trifluoromethoxy)benzaldehyde (CID 122476271) is 3-[(E)-2-cyclopropylethenyl]-5-(trifluoromethoxy)benzaldehyde.
What is the SMILES notation for 3-[(E)-2-cyclopropylethenyl]-5-(trifluoromethoxy)benzaldehyde?
The canonical SMILES for 3-[(E)-2-cyclopropylethenyl]-5-(trifluoromethoxy)benzaldehyde is O=Cc1cc(/C=C/C2CC2)cc(OC(F)(F)F)c1.
What is the InChIKey of 3-[(E)-2-cyclopropylethenyl]-5-(trifluoromethoxy)benzaldehyde?
The InChIKey is DJHHWLBJNRZGJP-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H11F3O2/c14-13(15,16)18-12-6-10(4-3-9-1-2-9)5-11(7-12)8-17/h3-9H,1-2H2/b4-3+.
What are the key properties of 3-[(E)-2-cyclopropylethenyl]-5-(trifluoromethoxy)benzaldehyde?
3-[(E)-2-cyclopropylethenyl]-5-(trifluoromethoxy)benzaldehyde has a molecular weight of 256.22 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-cyclopropylethenyl]-5-(trifluoromethoxy)benzaldehyde is sourced from PubChem (CID 122476271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).