3-hydroxy-4,5-bis(trifluoromethyl)benzoic acid

C9H4F6O3 — CID 134639121

IUPAC3-hydroxy-4,5-bis(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(O)c(C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C9H4F6O3/c10-8(11,12)4-1-3(7(17)18)2-5(16)6(4)9(13,14)15/h1-2,16H,(H,17,18)
InChIKeyFHXRNBOTKNUUKZ-UHFFFAOYSA-N
MW274.12 g/mol
LogP3.13
Rot. Bonds1

About 3-hydroxy-4,5-bis(trifluoromethyl)benzoic acid

3-hydroxy-4,5-bis(trifluoromethyl)benzoic acid (PubChem CID 134639121) has the molecular formula C9H4F6O3 and a molecular weight of 274.12 g/mol. Its IUPAC name is 3-hydroxy-4,5-bis(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name3-hydroxy-4,5-bis(trifluoromethyl)benzoic acid
PubChem CID134639121
Molecular FormulaC9H4F6O3
Molecular Weight274.12 g/mol
Exact Mass274.01
IUPAC Name3-hydroxy-4,5-bis(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(O)c(C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C9H4F6O3/c10-8(11,12)4-1-3(7(17)18)2-5(16)6(4)9(13,14)15/h1-2,16H,(H,17,18)
InChIKeyFHXRNBOTKNUUKZ-UHFFFAOYSA-N
XLogP3.13
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.12
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[4-carboxy-2,6-bis(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)benzoic acid
CID 59002552
4-hydroxy-3-iodo-5-(trifluoromethyl)benzoic acid
CID 123218137
5-(hydroxymethyl)-2,3-bis(trifluoromethyl)phenol
CID 134638839
4-amino-3-(trifluoromethyl)benzoic acid
CID 90656922
3,4,5-trihydroxybenzoic acid
CID 370
5-methylsulfanyl-2,3-bis(trifluoromethyl)phenol
CID 134639183
CID 173368262
CID 173368262
silver;3,4,5-trihydroxybenzoic acid
CID 87285421
benzene-1,3,5-tricarboxylic acid;3,4,5-trihydroxybenzoic acid
CID 174934845
silane;3,4,5-trihydroxybenzoic acid
CID 174840630
4-amino-3-bromo-5-(trifluoromethyl)benzoic acid;hydrochloride
CID 70624038
4-bromo-3-chloro-5-(trifluoromethyl)benzoic acid
CID 171001263

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4,5-bis(trifluoromethyl)benzoic acid?
The IUPAC name of 3-hydroxy-4,5-bis(trifluoromethyl)benzoic acid (CID 134639121) is 3-hydroxy-4,5-bis(trifluoromethyl)benzoic acid.
What is the SMILES notation for 3-hydroxy-4,5-bis(trifluoromethyl)benzoic acid?
The canonical SMILES for 3-hydroxy-4,5-bis(trifluoromethyl)benzoic acid is O=C(O)c1cc(O)c(C(F)(F)F)c(C(F)(F)F)c1.
What is the InChIKey of 3-hydroxy-4,5-bis(trifluoromethyl)benzoic acid?
The InChIKey is FHXRNBOTKNUUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F6O3/c10-8(11,12)4-1-3(7(17)18)2-5(16)6(4)9(13,14)15/h1-2,16H,(H,17,18).
What are the key properties of 3-hydroxy-4,5-bis(trifluoromethyl)benzoic acid?
3-hydroxy-4,5-bis(trifluoromethyl)benzoic acid has a molecular weight of 274.12 g/mol, XLogP of 3.13, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4,5-bis(trifluoromethyl)benzoic acid is sourced from PubChem (CID 134639121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).