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

C13H6Cl2F3NO2 — CID 19068766

IUPAC2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]benzoic acid
SMILESO=C(O)c1cc(-c2ncc(C(F)(F)F)cc2Cl)ccc1Cl
InChIInChI=1S/C13H6Cl2F3NO2/c14-9-2-1-6(3-8(9)12(20)21)11-10(15)4-7(5-19-11)13(16,17)18/h1-5H,(H,20,21)
InChIKeyQJALQRCUCGEDMA-UHFFFAOYSA-N
MW336.10 g/mol
LogP4.77
Rot. Bonds2

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

2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]benzoic acid (PubChem CID 19068766) has the molecular formula C13H6Cl2F3NO2 and a molecular weight of 336.10 g/mol. Its IUPAC name is 2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]benzoic acid
PubChem CID19068766
Molecular FormulaC13H6Cl2F3NO2
Molecular Weight336.10 g/mol
Exact Mass334.97
IUPAC Name2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]benzoic acid
SMILESO=C(O)c1cc(-c2ncc(C(F)(F)F)cc2Cl)ccc1Cl
InChIInChI=1S/C13H6Cl2F3NO2/c14-9-2-1-6(3-8(9)12(20)21)11-10(15)4-7(5-19-11)13(16,17)18/h1-5H,(H,20,21)
InChIKeyQJALQRCUCGEDMA-UHFFFAOYSA-N
XLogP4.77
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.10
LogP ≤ 54.77
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]benzoic acid?
The IUPAC name of 2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]benzoic acid (CID 19068766) is 2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]benzoic acid?
The canonical SMILES for 2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]benzoic acid is O=C(O)c1cc(-c2ncc(C(F)(F)F)cc2Cl)ccc1Cl.
What is the InChIKey of 2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]benzoic acid?
The InChIKey is QJALQRCUCGEDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl2F3NO2/c14-9-2-1-6(3-8(9)12(20)21)11-10(15)4-7(5-19-11)13(16,17)18/h1-5H,(H,20,21).
What are the key properties of 2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]benzoic acid?
2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]benzoic acid has a molecular weight of 336.10 g/mol, XLogP of 4.77, 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]benzoic acid is sourced from PubChem (CID 19068766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).