2-fluoro-5-(2,2,2-trifluoroethoxy)benzaldehyde

C9H6F4O2 — CID 155798145

IUPAC2-fluoro-5-(2,2,2-trifluoroethoxy)benzaldehyde
SMILESO=Cc1cc(OCC(F)(F)F)ccc1F
InChIInChI=1S/C9H6F4O2/c10-8-2-1-7(3-6(8)4-14)15-5-9(11,12)13/h1-4H,5H2
InChIKeyNXOVLACXCSBVSQ-UHFFFAOYSA-N
MW222.14 g/mol
LogP2.58
Rot. Bonds3

About 2-fluoro-5-(2,2,2-trifluoroethoxy)benzaldehyde

2-fluoro-5-(2,2,2-trifluoroethoxy)benzaldehyde (PubChem CID 155798145) has the molecular formula C9H6F4O2 and a molecular weight of 222.14 g/mol. Its IUPAC name is 2-fluoro-5-(2,2,2-trifluoroethoxy)benzaldehyde.

Molecular Properties

Compound Name2-fluoro-5-(2,2,2-trifluoroethoxy)benzaldehyde
PubChem CID155798145
Molecular FormulaC9H6F4O2
Molecular Weight222.14 g/mol
Exact Mass222.03
IUPAC Name2-fluoro-5-(2,2,2-trifluoroethoxy)benzaldehyde
SMILESO=Cc1cc(OCC(F)(F)F)ccc1F
InChIInChI=1S/C9H6F4O2/c10-8-2-1-7(3-6(8)4-14)15-5-9(11,12)13/h1-4H,5H2
InChIKeyNXOVLACXCSBVSQ-UHFFFAOYSA-N
XLogP2.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.14
LogP ≤ 52.58
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 2-fluoro-5-(2,2,2-trifluoroethoxy)benzaldehyde?
The IUPAC name of 2-fluoro-5-(2,2,2-trifluoroethoxy)benzaldehyde (CID 155798145) is 2-fluoro-5-(2,2,2-trifluoroethoxy)benzaldehyde.
What is the SMILES notation for 2-fluoro-5-(2,2,2-trifluoroethoxy)benzaldehyde?
The canonical SMILES for 2-fluoro-5-(2,2,2-trifluoroethoxy)benzaldehyde is O=Cc1cc(OCC(F)(F)F)ccc1F.
What is the InChIKey of 2-fluoro-5-(2,2,2-trifluoroethoxy)benzaldehyde?
The InChIKey is NXOVLACXCSBVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F4O2/c10-8-2-1-7(3-6(8)4-14)15-5-9(11,12)13/h1-4H,5H2.
What are the key properties of 2-fluoro-5-(2,2,2-trifluoroethoxy)benzaldehyde?
2-fluoro-5-(2,2,2-trifluoroethoxy)benzaldehyde has a molecular weight of 222.14 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(2,2,2-trifluoroethoxy)benzaldehyde is sourced from PubChem (CID 155798145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).