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

C14H9ClF3NO3 — CID 155145976

IUPAC3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]benzoic acid
SMILESO=C(O)c1cccc(COc2ncc(C(F)(F)F)cc2Cl)c1
InChIInChI=1S/C14H9ClF3NO3/c15-11-5-10(14(16,17)18)6-19-12(11)22-7-8-2-1-3-9(4-8)13(20)21/h1-6H,7H2,(H,20,21)
InChIKeyMHKAZYNKNYDKOA-UHFFFAOYSA-N
MW331.68 g/mol
LogP4.03
Rot. Bonds4

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

3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]benzoic acid (PubChem CID 155145976) has the molecular formula C14H9ClF3NO3 and a molecular weight of 331.68 g/mol. Its IUPAC name is 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]benzoic acid.

Molecular Properties

Compound Name3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]benzoic acid
PubChem CID155145976
Molecular FormulaC14H9ClF3NO3
Molecular Weight331.68 g/mol
Exact Mass331.02
IUPAC Name3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]benzoic acid
SMILESO=C(O)c1cccc(COc2ncc(C(F)(F)F)cc2Cl)c1
InChIInChI=1S/C14H9ClF3NO3/c15-11-5-10(14(16,17)18)6-19-12(11)22-7-8-2-1-3-9(4-8)13(20)21/h1-6H,7H2,(H,20,21)
InChIKeyMHKAZYNKNYDKOA-UHFFFAOYSA-N
XLogP4.03
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.68
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]benzoic acid?
The IUPAC name of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]benzoic acid (CID 155145976) is 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]benzoic acid.
What is the SMILES notation for 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]benzoic acid?
The canonical SMILES for 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]benzoic acid is O=C(O)c1cccc(COc2ncc(C(F)(F)F)cc2Cl)c1.
What is the InChIKey of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]benzoic acid?
The InChIKey is MHKAZYNKNYDKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF3NO3/c15-11-5-10(14(16,17)18)6-19-12(11)22-7-8-2-1-3-9(4-8)13(20)21/h1-6H,7H2,(H,20,21).
What are the key properties of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]benzoic acid?
3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]benzoic acid has a molecular weight of 331.68 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]benzoic acid is sourced from PubChem (CID 155145976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).