4-Fluoro-2-(trifluoromethyl)benzoic acid, sodium salt

C8H4F4NaO2 — CID 178187701

IUPAC—
SMILESO=C(O)c1ccc(F)cc1C(F)(F)F.[Na]
InChIInChI=1S/C8H4F4O2.Na/c9-4-1-2-5(7(13)14)6(3-4)8(10,11)12;/h1-3H,(H,13,14);
InChIKeyWQVVPADAFQQUQH-UHFFFAOYSA-N
MW231.10 g/mol
LogP2.16
Rot. Bonds1

About 4-Fluoro-2-(trifluoromethyl)benzoic acid, sodium salt

4-Fluoro-2-(trifluoromethyl)benzoic acid, sodium salt (PubChem CID 178187701) has the molecular formula C8H4F4NaO2 and a molecular weight of 231.10 g/mol.

Molecular Properties

Compound Name4-Fluoro-2-(trifluoromethyl)benzoic acid, sodium salt
PubChem CID178187701
Molecular FormulaC8H4F4NaO2
Molecular Weight231.10 g/mol
Exact Mass231.00
IUPAC Name—
SMILESO=C(O)c1ccc(F)cc1C(F)(F)F.[Na]
InChIInChI=1S/C8H4F4O2.Na/c9-4-1-2-5(7(13)14)6(3-4)8(10,11)12;/h1-3H,(H,13,14);
InChIKeyWQVVPADAFQQUQH-UHFFFAOYSA-N
XLogP2.16
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.10
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-amino-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethanone
CID 117115583
3-(2-carboxy-5-fluorophenyl)-4-(trifluoromethyl)benzoic acid
CID 173322334
cyclopropyl-[4-fluoro-2-(trifluoromethyl)phenyl]methanone
CID 118170789
2-chloro-1-[4-fluoro-2-(trifluoromethyl)phenyl]propan-1-one
CID 134619728
3-chloro-1-[4-fluoro-2-(trifluoromethyl)phenyl]propan-1-one
CID 134626215
2-[[4-fluoro-2-(trifluoromethyl)benzoyl]-methylamino]propanoic acid
CID 119358734
2-(2-carboxy-5-fluorophenyl)-4-(trifluoromethyl)benzoic acid
CID 173322333
cyclopentyl-[4-fluoro-2-(trifluoromethyl)phenyl]methanone
CID 146008834
1-[4-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethylbutan-1-one
CID 146008829
1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(methylamino)ethanone
CID 117108344
(2,3,4,5,6-pentafluorophenyl) 4-fluoro-2-(trifluoromethyl)benzoate
CID 91730898
6-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]pyridine-3-carboxylic acid
CID 22099714

Frequently Asked Questions

What is the IUPAC name of 4-Fluoro-2-(trifluoromethyl)benzoic acid, sodium salt?
The IUPAC name of 4-Fluoro-2-(trifluoromethyl)benzoic acid, sodium salt (CID 178187701) is not available.
What is the SMILES notation for 4-Fluoro-2-(trifluoromethyl)benzoic acid, sodium salt?
The canonical SMILES for 4-Fluoro-2-(trifluoromethyl)benzoic acid, sodium salt is O=C(O)c1ccc(F)cc1C(F)(F)F.[Na].
What is the InChIKey of 4-Fluoro-2-(trifluoromethyl)benzoic acid, sodium salt?
The InChIKey is WQVVPADAFQQUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F4O2.Na/c9-4-1-2-5(7(13)14)6(3-4)8(10,11)12;/h1-3H,(H,13,14);.
What are the key properties of 4-Fluoro-2-(trifluoromethyl)benzoic acid, sodium salt?
4-Fluoro-2-(trifluoromethyl)benzoic acid, sodium salt has a molecular weight of 231.10 g/mol, XLogP of 2.16, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-Fluoro-2-(trifluoromethyl)benzoic acid, sodium salt is sourced from PubChem (CID 178187701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).