3-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]benzaldehyde

C15H10ClF3O2 — CID 122475631

IUPAC3-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]benzaldehyde
SMILESO=Cc1cccc(OCc2ccc(Cl)c(C(F)(F)F)c2)c1
InChIInChI=1S/C15H10ClF3O2/c16-14-5-4-11(7-13(14)15(17,18)19)9-21-12-3-1-2-10(6-12)8-20/h1-8H,9H2
InChIKeyYNCUKKAOAPREKS-UHFFFAOYSA-N
MW314.69 g/mol
LogP4.75
Rot. Bonds4

About 3-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]benzaldehyde

3-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]benzaldehyde (PubChem CID 122475631) has the molecular formula C15H10ClF3O2 and a molecular weight of 314.69 g/mol. Its IUPAC name is 3-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]benzaldehyde.

Molecular Properties

Compound Name3-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]benzaldehyde
PubChem CID122475631
Molecular FormulaC15H10ClF3O2
Molecular Weight314.69 g/mol
Exact Mass314.03
IUPAC Name3-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]benzaldehyde
SMILESO=Cc1cccc(OCc2ccc(Cl)c(C(F)(F)F)c2)c1
InChIInChI=1S/C15H10ClF3O2/c16-14-5-4-11(7-13(14)15(17,18)19)9-21-12-3-1-2-10(6-12)8-20/h1-8H,9H2
InChIKeyYNCUKKAOAPREKS-UHFFFAOYSA-N
XLogP4.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.69
LogP ≤ 54.75
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-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]benzaldehyde?
The IUPAC name of 3-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]benzaldehyde (CID 122475631) is 3-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]benzaldehyde.
What is the SMILES notation for 3-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]benzaldehyde?
The canonical SMILES for 3-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]benzaldehyde is O=Cc1cccc(OCc2ccc(Cl)c(C(F)(F)F)c2)c1.
What is the InChIKey of 3-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]benzaldehyde?
The InChIKey is YNCUKKAOAPREKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF3O2/c16-14-5-4-11(7-13(14)15(17,18)19)9-21-12-3-1-2-10(6-12)8-20/h1-8H,9H2.
What are the key properties of 3-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]benzaldehyde?
3-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]benzaldehyde has a molecular weight of 314.69 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]benzaldehyde is sourced from PubChem (CID 122475631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).