3-(trifluoromethoxy)benzaldehyde

C8H5F3O2 — CID 605139

IUPAC3-(trifluoromethoxy)benzaldehyde
SMILESO=Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C8H5F3O2/c9-8(10,11)13-7-3-1-2-6(4-7)5-12/h1-5H
InChIKeyFQEVHRCPXFKJHF-UHFFFAOYSA-N
MW190.12 g/mol
LogP2.40
Rot. Bonds2

About 3-(trifluoromethoxy)benzaldehyde

3-(trifluoromethoxy)benzaldehyde (PubChem CID 605139) has the molecular formula C8H5F3O2 and a molecular weight of 190.12 g/mol. Its IUPAC name is 3-(trifluoromethoxy)benzaldehyde.

Molecular Properties

Compound Name3-(trifluoromethoxy)benzaldehyde
PubChem CID605139
Molecular FormulaC8H5F3O2
Molecular Weight190.12 g/mol
Exact Mass190.02
IUPAC Name3-(trifluoromethoxy)benzaldehyde
SMILESO=Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C8H5F3O2/c9-8(10,11)13-7-3-1-2-6(4-7)5-12/h1-5H
InChIKeyFQEVHRCPXFKJHF-UHFFFAOYSA-N
XLogP2.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.12
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethoxy)benzaldehyde?
The IUPAC name of 3-(trifluoromethoxy)benzaldehyde (CID 605139) is 3-(trifluoromethoxy)benzaldehyde.
What is the SMILES notation for 3-(trifluoromethoxy)benzaldehyde?
The canonical SMILES for 3-(trifluoromethoxy)benzaldehyde is O=Cc1cccc(OC(F)(F)F)c1.
What is the InChIKey of 3-(trifluoromethoxy)benzaldehyde?
The InChIKey is FQEVHRCPXFKJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3O2/c9-8(10,11)13-7-3-1-2-6(4-7)5-12/h1-5H.
What are the key properties of 3-(trifluoromethoxy)benzaldehyde?
3-(trifluoromethoxy)benzaldehyde has a molecular weight of 190.12 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethoxy)benzaldehyde is sourced from PubChem (CID 605139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).