2-formyl-6-(trifluoromethoxy)benzoic acid

C9H5F3O4 — CID 86042749

IUPAC2-formyl-6-(trifluoromethoxy)benzoic acid
SMILESO=Cc1cccc(OC(F)(F)F)c1C(=O)O
InChIInChI=1S/C9H5F3O4/c10-9(11,12)16-6-3-1-2-5(4-13)7(6)8(14)15/h1-4H,(H,14,15)
InChIKeyMLNDYTWOXFFPMG-UHFFFAOYSA-N
MW234.13 g/mol
LogP2.10
Rot. Bonds3

About 2-formyl-6-(trifluoromethoxy)benzoic acid

2-formyl-6-(trifluoromethoxy)benzoic acid (PubChem CID 86042749) has the molecular formula C9H5F3O4 and a molecular weight of 234.13 g/mol. Its IUPAC name is 2-formyl-6-(trifluoromethoxy)benzoic acid.

Molecular Properties

Compound Name2-formyl-6-(trifluoromethoxy)benzoic acid
PubChem CID86042749
Molecular FormulaC9H5F3O4
Molecular Weight234.13 g/mol
Exact Mass234.01
IUPAC Name2-formyl-6-(trifluoromethoxy)benzoic acid
SMILESO=Cc1cccc(OC(F)(F)F)c1C(=O)O
InChIInChI=1S/C9H5F3O4/c10-9(11,12)16-6-3-1-2-5(4-13)7(6)8(14)15/h1-4H,(H,14,15)
InChIKeyMLNDYTWOXFFPMG-UHFFFAOYSA-N
XLogP2.10
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.13
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-formyl-6-(trifluoromethoxy)benzoyl chloride
CID 170998157
2-amino-6-(trifluoromethoxy)benzoic acid
CID 11096155
2-amino-3-(trifluoromethoxy)benzaldehyde
CID 22649681
(E)-3-[2-methyl-3-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 134650054
ethyl 2-[2-formyl-6-(trifluoromethoxy)phenyl]acetate
CID 170998210
2-(1-bromo-2-oxopropyl)-6-(trifluoromethoxy)benzoic acid
CID 170837299
2-prop-2-enyl-3-(trifluoromethoxy)benzaldehyde
CID 87727622
(E)-3-[3-(trifluoromethoxy)-2-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 170999480
2-amino-6-(trifluoromethoxy)benzamide
CID 119018163
(E)-3-[2-(difluoromethyl)-3-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 170998841
2,6-bis(2,2,2-trifluoroethoxy)benzoic acid
CID 21493157
2-formyl-6-phenylbenzoic acid
CID 18003803

Frequently Asked Questions

What is the IUPAC name of 2-formyl-6-(trifluoromethoxy)benzoic acid?
The IUPAC name of 2-formyl-6-(trifluoromethoxy)benzoic acid (CID 86042749) is 2-formyl-6-(trifluoromethoxy)benzoic acid.
What is the SMILES notation for 2-formyl-6-(trifluoromethoxy)benzoic acid?
The canonical SMILES for 2-formyl-6-(trifluoromethoxy)benzoic acid is O=Cc1cccc(OC(F)(F)F)c1C(=O)O.
What is the InChIKey of 2-formyl-6-(trifluoromethoxy)benzoic acid?
The InChIKey is MLNDYTWOXFFPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3O4/c10-9(11,12)16-6-3-1-2-5(4-13)7(6)8(14)15/h1-4H,(H,14,15).
What are the key properties of 2-formyl-6-(trifluoromethoxy)benzoic acid?
2-formyl-6-(trifluoromethoxy)benzoic acid has a molecular weight of 234.13 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formyl-6-(trifluoromethoxy)benzoic acid is sourced from PubChem (CID 86042749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).