3-fluoro-5-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzaldehyde

C15H9F5O2 — CID 122475753

IUPAC3-fluoro-5-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzaldehyde
SMILESO=Cc1cc(F)cc(-c2cccc(OC(F)(F)C(F)F)c2)c1
InChIInChI=1S/C15H9F5O2/c16-12-5-9(8-21)4-11(6-12)10-2-1-3-13(7-10)22-15(19,20)14(17)18/h1-8,14H
InChIKeyDJVAMCRXFZFYJZ-UHFFFAOYSA-N
MW316.23 g/mol
LogP4.54
Rot. Bonds5

About 3-fluoro-5-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzaldehyde

3-fluoro-5-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzaldehyde (PubChem CID 122475753) has the molecular formula C15H9F5O2 and a molecular weight of 316.23 g/mol. Its IUPAC name is 3-fluoro-5-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzaldehyde.

Molecular Properties

Compound Name3-fluoro-5-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzaldehyde
PubChem CID122475753
Molecular FormulaC15H9F5O2
Molecular Weight316.23 g/mol
Exact Mass316.05
IUPAC Name3-fluoro-5-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzaldehyde
SMILESO=Cc1cc(F)cc(-c2cccc(OC(F)(F)C(F)F)c2)c1
InChIInChI=1S/C15H9F5O2/c16-12-5-9(8-21)4-11(6-12)10-2-1-3-13(7-10)22-15(19,20)14(17)18/h1-8,14H
InChIKeyDJVAMCRXFZFYJZ-UHFFFAOYSA-N
XLogP4.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.23
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-fluoro-5-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)benzaldehyde
CID 141172743
3-fluoro-5-phenylbenzaldehyde
CID 122475031
1-methoxy-4-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzene
CID 57101918
3-(3-propan-2-ylphenyl)-5-(trifluoromethoxy)benzaldehyde
CID 175670422
3-phenyl-5-(trifluoromethoxy)benzaldehyde
CID 122475037
3-[3-hydroxy-5-(trifluoromethoxy)phenyl]benzaldehyde
CID 53221935
potassium trifluoro-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]boranuide
CID 166000083
1-methoxy-3-(1,1,2,2-tetrafluoroethoxy)benzene
CID 22508169
3-(2,6-dichlorophenyl)-5-fluorobenzaldehyde
CID 119005292
methyl 3-fluoro-5-[3-(trifluoromethoxy)phenyl]benzoate
CID 75488260
3-fluoro-5-[3-(trifluoromethoxy)phenyl]benzonitrile
CID 134626602
methane;3-(trifluoromethoxy)benzaldehyde
CID 143923091

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzaldehyde?
The IUPAC name of 3-fluoro-5-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzaldehyde (CID 122475753) is 3-fluoro-5-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzaldehyde.
What is the SMILES notation for 3-fluoro-5-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzaldehyde?
The canonical SMILES for 3-fluoro-5-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzaldehyde is O=Cc1cc(F)cc(-c2cccc(OC(F)(F)C(F)F)c2)c1.
What is the InChIKey of 3-fluoro-5-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzaldehyde?
The InChIKey is DJVAMCRXFZFYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F5O2/c16-12-5-9(8-21)4-11(6-12)10-2-1-3-13(7-10)22-15(19,20)14(17)18/h1-8,14H.
What are the key properties of 3-fluoro-5-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzaldehyde?
3-fluoro-5-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzaldehyde has a molecular weight of 316.23 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzaldehyde is sourced from PubChem (CID 122475753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).