2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorobenzoic acid

C13H5Cl2F4NO2 — CID 11824382

IUPAC2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorobenzoic acid
SMILESO=C(O)c1cc(-c2ncc(C(F)(F)F)cc2Cl)c(F)cc1Cl
InChIInChI=1S/C13H5Cl2F4NO2/c14-8-3-10(16)7(2-6(8)12(21)22)11-9(15)1-5(4-20-11)13(17,18)19/h1-4H,(H,21,22)
InChIKeyKZSWYQHZGGZRDT-UHFFFAOYSA-N
MW354.09 g/mol
LogP4.91
Rot. Bonds2

About 2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorobenzoic acid

2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorobenzoic acid (PubChem CID 11824382) has the molecular formula C13H5Cl2F4NO2 and a molecular weight of 354.09 g/mol. Its IUPAC name is 2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorobenzoic acid
PubChem CID11824382
Molecular FormulaC13H5Cl2F4NO2
Molecular Weight354.09 g/mol
Exact Mass352.96
IUPAC Name2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorobenzoic acid
SMILESO=C(O)c1cc(-c2ncc(C(F)(F)F)cc2Cl)c(F)cc1Cl
InChIInChI=1S/C13H5Cl2F4NO2/c14-8-3-10(16)7(2-6(8)12(21)22)11-9(15)1-5(4-20-11)13(17,18)19/h1-4H,(H,21,22)
InChIKeyKZSWYQHZGGZRDT-UHFFFAOYSA-N
XLogP4.91
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.09
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorobenzoic acid?
The IUPAC name of 2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorobenzoic acid (CID 11824382) is 2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorobenzoic acid.
What is the SMILES notation for 2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorobenzoic acid?
The canonical SMILES for 2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorobenzoic acid is O=C(O)c1cc(-c2ncc(C(F)(F)F)cc2Cl)c(F)cc1Cl.
What is the InChIKey of 2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorobenzoic acid?
The InChIKey is KZSWYQHZGGZRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5Cl2F4NO2/c14-8-3-10(16)7(2-6(8)12(21)22)11-9(15)1-5(4-20-11)13(17,18)19/h1-4H,(H,21,22).
What are the key properties of 2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorobenzoic acid?
2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorobenzoic acid has a molecular weight of 354.09 g/mol, XLogP of 4.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorobenzoic acid is sourced from PubChem (CID 11824382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).