5-fluoro-4-formyl-2-(trifluoromethyl)benzoic acid

C9H4F4O3 — CID 164892479

IUPAC5-fluoro-4-formyl-2-(trifluoromethyl)benzoic acid
SMILESO=Cc1cc(C(F)(F)F)c(C(=O)O)cc1F
InChIInChI=1S/C9H4F4O3/c10-7-2-5(8(15)16)6(9(11,12)13)1-4(7)3-14/h1-3H,(H,15,16)
InChIKeyGYKLAWQIYIGODP-UHFFFAOYSA-N
MW236.12 g/mol
LogP2.36
Rot. Bonds2

About 5-fluoro-4-formyl-2-(trifluoromethyl)benzoic acid

5-fluoro-4-formyl-2-(trifluoromethyl)benzoic acid (PubChem CID 164892479) has the molecular formula C9H4F4O3 and a molecular weight of 236.12 g/mol. Its IUPAC name is 5-fluoro-4-formyl-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name5-fluoro-4-formyl-2-(trifluoromethyl)benzoic acid
PubChem CID164892479
Molecular FormulaC9H4F4O3
Molecular Weight236.12 g/mol
Exact Mass236.01
IUPAC Name5-fluoro-4-formyl-2-(trifluoromethyl)benzoic acid
SMILESO=Cc1cc(C(F)(F)F)c(C(=O)O)cc1F
InChIInChI=1S/C9H4F4O3/c10-7-2-5(8(15)16)6(9(11,12)13)1-4(7)3-14/h1-3H,(H,15,16)
InChIKeyGYKLAWQIYIGODP-UHFFFAOYSA-N
XLogP2.36
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.12
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-4-formyl-2-hydroxybenzoic acid
CID 170993880
2,4-difluoro-5-formylbenzoic acid
CID 53405251
4-amino-2-fluoro-5-(trifluoromethyl)benzaldehyde
CID 118846166
5-fluoro-4-methoxy-2-(trifluoromethyl)benzoic acid
CID 131330568
4-ethoxy-5-fluoro-2-(trifluoromethyl)benzoic acid
CID 171002908
4-formyl-2,5-bis(trifluoromethyl)benzamide
CID 119008889
5-amino-2-fluoro-4-(trifluoromethyl)benzaldehyde
CID 131075471
2-(difluoromethoxy)-5-fluoro-4-formylbenzoic acid
CID 171026124
2-formyl-4,5-bis(trifluoromethyl)benzoyl chloride
CID 118828279
4-Fluoro-2-(trifluoromethyl)benzoic acid, sodium salt
CID 178187701
4-fluoro-5-sulfamoyl-2-(trifluoromethyl)benzoic acid
CID 22101420
4,6-difluorobenzene-1,3-dicarbaldehyde
CID 11030259

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-formyl-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 5-fluoro-4-formyl-2-(trifluoromethyl)benzoic acid (CID 164892479) is 5-fluoro-4-formyl-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 5-fluoro-4-formyl-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 5-fluoro-4-formyl-2-(trifluoromethyl)benzoic acid is O=Cc1cc(C(F)(F)F)c(C(=O)O)cc1F.
What is the InChIKey of 5-fluoro-4-formyl-2-(trifluoromethyl)benzoic acid?
The InChIKey is GYKLAWQIYIGODP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F4O3/c10-7-2-5(8(15)16)6(9(11,12)13)1-4(7)3-14/h1-3H,(H,15,16).
What are the key properties of 5-fluoro-4-formyl-2-(trifluoromethyl)benzoic acid?
5-fluoro-4-formyl-2-(trifluoromethyl)benzoic acid has a molecular weight of 236.12 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-formyl-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 164892479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).