3-fluoro-5-(trifluoromethyl)benzoic acid

C8H4F4O2 — CID 519222

IUPAC3-fluoro-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C8H4F4O2/c9-6-2-4(7(13)14)1-5(3-6)8(10,11)12/h1-3H,(H,13,14)
InChIKeyNSGKIIGVPBTOBF-UHFFFAOYSA-N
MW208.11 g/mol
LogP2.54
Rot. Bonds1

About 3-fluoro-5-(trifluoromethyl)benzoic acid

3-fluoro-5-(trifluoromethyl)benzoic acid (PubChem CID 519222) has the molecular formula C8H4F4O2 and a molecular weight of 208.11 g/mol. Its IUPAC name is 3-fluoro-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name3-fluoro-5-(trifluoromethyl)benzoic acid
PubChem CID519222
Molecular FormulaC8H4F4O2
Molecular Weight208.11 g/mol
Exact Mass208.01
IUPAC Name3-fluoro-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C8H4F4O2/c9-6-2-4(7(13)14)1-5(3-6)8(10,11)12/h1-3H,(H,13,14)
InChIKeyNSGKIIGVPBTOBF-UHFFFAOYSA-N
XLogP2.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.11
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 3-fluoro-5-(trifluoromethyl)benzoic acid (CID 519222) is 3-fluoro-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 3-fluoro-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 3-fluoro-5-(trifluoromethyl)benzoic acid is O=C(O)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of 3-fluoro-5-(trifluoromethyl)benzoic acid?
The InChIKey is NSGKIIGVPBTOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F4O2/c9-6-2-4(7(13)14)1-5(3-6)8(10,11)12/h1-3H,(H,13,14).
What are the key properties of 3-fluoro-5-(trifluoromethyl)benzoic acid?
3-fluoro-5-(trifluoromethyl)benzoic acid has a molecular weight of 208.11 g/mol, XLogP of 2.54, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 519222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).