4-chloro-3-fluoro-2-(trifluoromethyl)benzoic acid

C8H3ClF4O2 — CID 54115095

IUPAC4-chloro-3-fluoro-2-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(Cl)c(F)c1C(F)(F)F
InChIInChI=1S/C8H3ClF4O2/c9-4-2-1-3(7(14)15)5(6(4)10)8(11,12)13/h1-2H,(H,14,15)
InChIKeyNJUJPMQHBNWCCK-UHFFFAOYSA-N
MW242.56 g/mol
LogP3.20
Rot. Bonds1

About 4-chloro-3-fluoro-2-(trifluoromethyl)benzoic acid

4-chloro-3-fluoro-2-(trifluoromethyl)benzoic acid (PubChem CID 54115095) has the molecular formula C8H3ClF4O2 and a molecular weight of 242.56 g/mol. Its IUPAC name is 4-chloro-3-fluoro-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-chloro-3-fluoro-2-(trifluoromethyl)benzoic acid
PubChem CID54115095
Molecular FormulaC8H3ClF4O2
Molecular Weight242.56 g/mol
Exact Mass241.98
IUPAC Name4-chloro-3-fluoro-2-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(Cl)c(F)c1C(F)(F)F
InChIInChI=1S/C8H3ClF4O2/c9-4-2-1-3(7(14)15)5(6(4)10)8(11,12)13/h1-2H,(H,14,15)
InChIKeyNJUJPMQHBNWCCK-UHFFFAOYSA-N
XLogP3.20
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.56
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2,4-dichloro-3-(trifluoromethyl)benzoic acid
CID 11680461
ethyl 4-chloro-3-fluoro-2-(trifluoromethyl)benzoate
CID 171030025
4-chloro-3-fluoro-2-methylbenzoic acid
CID 15218738
2-amino-4-chloro-3-fluorobenzoic acid
CID 28974171
4-chloro-2-cyano-3-(trifluoromethyl)benzoic acid
CID 118845235
4-bromo-2-fluoro-3-(trifluoromethyl)benzoic acid
CID 19358335
4-ethyl-2,3-bis(trifluoromethyl)benzoic acid
CID 119023089
3-chloro-2-fluoro-4-(trifluoromethyl)benzoic acid
CID 86277703
1-chloro-2-fluoro-4-methyl-3-(trifluoromethyl)benzene
CID 130776855
4-chloro-3-(difluoromethyl)-2-fluorobenzoic acid
CID 163198095
4-chloro-2-fluoro-3-methylsulfanylbenzoic acid
CID 54132041
4-cyano-2,3-bis(trifluoromethyl)benzoic acid
CID 118815279

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-fluoro-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-chloro-3-fluoro-2-(trifluoromethyl)benzoic acid (CID 54115095) is 4-chloro-3-fluoro-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-chloro-3-fluoro-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-chloro-3-fluoro-2-(trifluoromethyl)benzoic acid is O=C(O)c1ccc(Cl)c(F)c1C(F)(F)F.
What is the InChIKey of 4-chloro-3-fluoro-2-(trifluoromethyl)benzoic acid?
The InChIKey is NJUJPMQHBNWCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3ClF4O2/c9-4-2-1-3(7(14)15)5(6(4)10)8(11,12)13/h1-2H,(H,14,15).
What are the key properties of 4-chloro-3-fluoro-2-(trifluoromethyl)benzoic acid?
4-chloro-3-fluoro-2-(trifluoromethyl)benzoic acid has a molecular weight of 242.56 g/mol, XLogP of 3.20, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-fluoro-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 54115095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).