2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]anilino]benzoic acid

C20H13ClF3NO3 — CID 155133537

IUPAC2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]anilino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C20H13ClF3NO3/c21-16-11-12(20(22,23)24)5-10-18(16)28-14-8-6-13(7-9-14)25-17-4-2-1-3-15(17)19(26)27/h1-11,25H,(H,26,27)
InChIKeyABOYUZRUVIBLKN-UHFFFAOYSA-N
MW407.78 g/mol
LogP6.59
Rot. Bonds5

About 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]anilino]benzoic acid

2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]anilino]benzoic acid (PubChem CID 155133537) has the molecular formula C20H13ClF3NO3 and a molecular weight of 407.78 g/mol. Its IUPAC name is 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]anilino]benzoic acid.

Molecular Properties

Compound Name2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]anilino]benzoic acid
PubChem CID155133537
Molecular FormulaC20H13ClF3NO3
Molecular Weight407.78 g/mol
Exact Mass407.05
IUPAC Name2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]anilino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C20H13ClF3NO3/c21-16-11-12(20(22,23)24)5-10-18(16)28-14-8-6-13(7-9-14)25-17-4-2-1-3-15(17)19(26)27/h1-11,25H,(H,26,27)
InChIKeyABOYUZRUVIBLKN-UHFFFAOYSA-N
XLogP6.59
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.78
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]anilino]benzoic acid?
The IUPAC name of 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]anilino]benzoic acid (CID 155133537) is 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]anilino]benzoic acid.
What is the SMILES notation for 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]anilino]benzoic acid?
The canonical SMILES for 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]anilino]benzoic acid is O=C(O)c1ccccc1Nc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1.
What is the InChIKey of 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]anilino]benzoic acid?
The InChIKey is ABOYUZRUVIBLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3NO3/c21-16-11-12(20(22,23)24)5-10-18(16)28-14-8-6-13(7-9-14)25-17-4-2-1-3-15(17)19(26)27/h1-11,25H,(H,26,27).
What are the key properties of 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]anilino]benzoic acid?
2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]anilino]benzoic acid has a molecular weight of 407.78 g/mol, XLogP of 6.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]anilino]benzoic acid is sourced from PubChem (CID 155133537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).