3-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]benzoic acid

C13H7ClF3NO2 — CID 71628255

IUPAC3-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]benzoic acid
SMILESO=C(O)c1cccc(-c2cc(C(F)(F)F)cc(Cl)n2)c1
InChIInChI=1S/C13H7ClF3NO2/c14-11-6-9(13(15,16)17)5-10(18-11)7-2-1-3-8(4-7)12(19)20/h1-6H,(H,19,20)
InChIKeyWCPZGSPGVNMFCT-UHFFFAOYSA-N
MW301.65 g/mol
LogP4.12
Rot. Bonds2

About 3-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]benzoic acid

3-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]benzoic acid (PubChem CID 71628255) has the molecular formula C13H7ClF3NO2 and a molecular weight of 301.65 g/mol. Its IUPAC name is 3-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name3-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]benzoic acid
PubChem CID71628255
Molecular FormulaC13H7ClF3NO2
Molecular Weight301.65 g/mol
Exact Mass301.01
IUPAC Name3-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]benzoic acid
SMILESO=C(O)c1cccc(-c2cc(C(F)(F)F)cc(Cl)n2)c1
InChIInChI=1S/C13H7ClF3NO2/c14-11-6-9(13(15,16)17)5-10(18-11)7-2-1-3-8(4-7)12(19)20/h1-6H,(H,19,20)
InChIKeyWCPZGSPGVNMFCT-UHFFFAOYSA-N
XLogP4.12
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.65
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]benzoic acid?
The IUPAC name of 3-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]benzoic acid (CID 71628255) is 3-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]benzoic acid.
What is the SMILES notation for 3-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]benzoic acid?
The canonical SMILES for 3-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]benzoic acid is O=C(O)c1cccc(-c2cc(C(F)(F)F)cc(Cl)n2)c1.
What is the InChIKey of 3-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]benzoic acid?
The InChIKey is WCPZGSPGVNMFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClF3NO2/c14-11-6-9(13(15,16)17)5-10(18-11)7-2-1-3-8(4-7)12(19)20/h1-6H,(H,19,20).
What are the key properties of 3-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]benzoic acid?
3-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]benzoic acid has a molecular weight of 301.65 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]benzoic acid is sourced from PubChem (CID 71628255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).