2-[3-chloro-4-(trifluoromethyl)phenyl]benzoic acid

C14H8ClF3O2 — CID 18517138

IUPAC2-[3-chloro-4-(trifluoromethyl)phenyl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C14H8ClF3O2/c15-12-7-8(5-6-11(12)14(16,17)18)9-3-1-2-4-10(9)13(19)20/h1-7H,(H,19,20)
InChIKeyBFBPEAMTGIGDID-UHFFFAOYSA-N
MW300.66 g/mol
LogP4.72
Rot. Bonds2

About 2-[3-chloro-4-(trifluoromethyl)phenyl]benzoic acid

2-[3-chloro-4-(trifluoromethyl)phenyl]benzoic acid (PubChem CID 18517138) has the molecular formula C14H8ClF3O2 and a molecular weight of 300.66 g/mol. Its IUPAC name is 2-[3-chloro-4-(trifluoromethyl)phenyl]benzoic acid.

Molecular Properties

Compound Name2-[3-chloro-4-(trifluoromethyl)phenyl]benzoic acid
PubChem CID18517138
Molecular FormulaC14H8ClF3O2
Molecular Weight300.66 g/mol
Exact Mass300.02
IUPAC Name2-[3-chloro-4-(trifluoromethyl)phenyl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C14H8ClF3O2/c15-12-7-8(5-6-11(12)14(16,17)18)9-3-1-2-4-10(9)13(19)20/h1-7H,(H,19,20)
InChIKeyBFBPEAMTGIGDID-UHFFFAOYSA-N
XLogP4.72
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.66
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-(trifluoromethyl)phenyl]benzoic acid?
The IUPAC name of 2-[3-chloro-4-(trifluoromethyl)phenyl]benzoic acid (CID 18517138) is 2-[3-chloro-4-(trifluoromethyl)phenyl]benzoic acid.
What is the SMILES notation for 2-[3-chloro-4-(trifluoromethyl)phenyl]benzoic acid?
The canonical SMILES for 2-[3-chloro-4-(trifluoromethyl)phenyl]benzoic acid is O=C(O)c1ccccc1-c1ccc(C(F)(F)F)c(Cl)c1.
What is the InChIKey of 2-[3-chloro-4-(trifluoromethyl)phenyl]benzoic acid?
The InChIKey is BFBPEAMTGIGDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClF3O2/c15-12-7-8(5-6-11(12)14(16,17)18)9-3-1-2-4-10(9)13(19)20/h1-7H,(H,19,20).
What are the key properties of 2-[3-chloro-4-(trifluoromethyl)phenyl]benzoic acid?
2-[3-chloro-4-(trifluoromethyl)phenyl]benzoic acid has a molecular weight of 300.66 g/mol, XLogP of 4.72, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-(trifluoromethyl)phenyl]benzoic acid is sourced from PubChem (CID 18517138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).