2-fluoro-3-(trifluoromethoxy)terephthalaldehyde

C9H4F4O3 — CID 171010447

IUPAC2-fluoro-3-(trifluoromethoxy)terephthalaldehyde
SMILESO=Cc1ccc(C=O)c(OC(F)(F)F)c1F
InChIInChI=1S/C9H4F4O3/c10-7-5(3-14)1-2-6(4-15)8(7)16-9(11,12)13/h1-4H
InChIKeyADMNRDNMEVGTOC-UHFFFAOYSA-N
MW236.12 g/mol
LogP2.35
Rot. Bonds3

About 2-fluoro-3-(trifluoromethoxy)terephthalaldehyde

2-fluoro-3-(trifluoromethoxy)terephthalaldehyde (PubChem CID 171010447) has the molecular formula C9H4F4O3 and a molecular weight of 236.12 g/mol. Its IUPAC name is 2-fluoro-3-(trifluoromethoxy)terephthalaldehyde.

Molecular Properties

Compound Name2-fluoro-3-(trifluoromethoxy)terephthalaldehyde
PubChem CID171010447
Molecular FormulaC9H4F4O3
Molecular Weight236.12 g/mol
Exact Mass236.01
IUPAC Name2-fluoro-3-(trifluoromethoxy)terephthalaldehyde
SMILESO=Cc1ccc(C=O)c(OC(F)(F)F)c1F
InChIInChI=1S/C9H4F4O3/c10-7-5(3-14)1-2-6(4-15)8(7)16-9(11,12)13/h1-4H
InChIKeyADMNRDNMEVGTOC-UHFFFAOYSA-N
XLogP2.35
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.12
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(trifluoromethoxy)phenyl]naphthalene-1-carbaldehyde
CID 171127397
2-methyl-3-(trifluoromethoxy)pyridine-4-carbaldehyde
CID 130093349
3-ethyl-2-(trifluoromethoxy)benzaldehyde
CID 170999043
2-(trifluoromethoxy)terephthalaldehyde
CID 170999220
2-acetyl-4-bromo-3-(trifluoromethoxy)benzaldehyde
CID 171000313
4-acetyl-2-bromo-3-(trifluoromethoxy)benzaldehyde
CID 171000276
2-fluoro-4-[4-(trifluoromethoxy)phenoxy]benzaldehyde
CID 58007717
methyl 2-[3-formyl-2-(trifluoromethoxy)phenyl]acetate
CID 170998201
4-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)benzaldehyde
CID 134627713
2-fluoro-3-hydroxy-4-(trifluoromethyl)benzaldehyde
CID 146035323
2-chloro-3-fluoroterephthalaldehyde
CID 87294341
3-bromo-2,4-difluorobenzaldehyde
CID 74891957

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-(trifluoromethoxy)terephthalaldehyde?
The IUPAC name of 2-fluoro-3-(trifluoromethoxy)terephthalaldehyde (CID 171010447) is 2-fluoro-3-(trifluoromethoxy)terephthalaldehyde.
What is the SMILES notation for 2-fluoro-3-(trifluoromethoxy)terephthalaldehyde?
The canonical SMILES for 2-fluoro-3-(trifluoromethoxy)terephthalaldehyde is O=Cc1ccc(C=O)c(OC(F)(F)F)c1F.
What is the InChIKey of 2-fluoro-3-(trifluoromethoxy)terephthalaldehyde?
The InChIKey is ADMNRDNMEVGTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F4O3/c10-7-5(3-14)1-2-6(4-15)8(7)16-9(11,12)13/h1-4H.
What are the key properties of 2-fluoro-3-(trifluoromethoxy)terephthalaldehyde?
2-fluoro-3-(trifluoromethoxy)terephthalaldehyde has a molecular weight of 236.12 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-(trifluoromethoxy)terephthalaldehyde is sourced from PubChem (CID 171010447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).