3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)benzaldehyde

C9H5F5O2 — CID 141172743

IUPAC3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)benzaldehyde
SMILESO=Cc1cc(F)cc(OC(F)(F)C(F)F)c1
InChIInChI=1S/C9H5F5O2/c10-6-1-5(4-15)2-7(3-6)16-9(13,14)8(11)12/h1-4,8H
InChIKeyCEFZEXSEVDMPLM-UHFFFAOYSA-N
MW240.13 g/mol
LogP2.87
Rot. Bonds4

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

3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)benzaldehyde (PubChem CID 141172743) has the molecular formula C9H5F5O2 and a molecular weight of 240.13 g/mol. Its IUPAC name is 3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)benzaldehyde.

Molecular Properties

Compound Name3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)benzaldehyde
PubChem CID141172743
Molecular FormulaC9H5F5O2
Molecular Weight240.13 g/mol
Exact Mass240.02
IUPAC Name3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)benzaldehyde
SMILESO=Cc1cc(F)cc(OC(F)(F)C(F)F)c1
InChIInChI=1S/C9H5F5O2/c10-6-1-5(4-15)2-7(3-6)16-9(13,14)8(11)12/h1-4,8H
InChIKeyCEFZEXSEVDMPLM-UHFFFAOYSA-N
XLogP2.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.13
LogP ≤ 52.87
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)benzaldehyde?
The IUPAC name of 3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)benzaldehyde (CID 141172743) is 3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)benzaldehyde.
What is the SMILES notation for 3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)benzaldehyde?
The canonical SMILES for 3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)benzaldehyde is O=Cc1cc(F)cc(OC(F)(F)C(F)F)c1.
What is the InChIKey of 3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)benzaldehyde?
The InChIKey is CEFZEXSEVDMPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F5O2/c10-6-1-5(4-15)2-7(3-6)16-9(13,14)8(11)12/h1-4,8H.
What are the key properties of 3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)benzaldehyde?
3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)benzaldehyde has a molecular weight of 240.13 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)benzaldehyde is sourced from PubChem (CID 141172743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).