2-[6-chloro-5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid

C14H9ClF3NO2 — CID 119022927

IUPAC2-[6-chloro-5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid
SMILESO=C(O)Cc1cnc(Cl)c(-c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C14H9ClF3NO2/c15-13-10(5-8(7-19-13)6-12(20)21)9-3-1-2-4-11(9)14(16,17)18/h1-5,7H,6H2,(H,20,21)
InChIKeyINVSLXYRFLBSSW-UHFFFAOYSA-N
MW315.68 g/mol
LogP4.05
Rot. Bonds3

About 2-[6-chloro-5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid

2-[6-chloro-5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid (PubChem CID 119022927) has the molecular formula C14H9ClF3NO2 and a molecular weight of 315.68 g/mol. Its IUPAC name is 2-[6-chloro-5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[6-chloro-5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid
PubChem CID119022927
Molecular FormulaC14H9ClF3NO2
Molecular Weight315.68 g/mol
Exact Mass315.03
IUPAC Name2-[6-chloro-5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid
SMILESO=C(O)Cc1cnc(Cl)c(-c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C14H9ClF3NO2/c15-13-10(5-8(7-19-13)6-12(20)21)9-3-1-2-4-11(9)14(16,17)18/h1-5,7H,6H2,(H,20,21)
InChIKeyINVSLXYRFLBSSW-UHFFFAOYSA-N
XLogP4.05
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.68
LogP ≤ 54.05
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 2-[6-chloro-5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid?
The IUPAC name of 2-[6-chloro-5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid (CID 119022927) is 2-[6-chloro-5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[6-chloro-5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[6-chloro-5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid is O=C(O)Cc1cnc(Cl)c(-c2ccccc2C(F)(F)F)c1.
What is the InChIKey of 2-[6-chloro-5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid?
The InChIKey is INVSLXYRFLBSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF3NO2/c15-13-10(5-8(7-19-13)6-12(20)21)9-3-1-2-4-11(9)14(16,17)18/h1-5,7H,6H2,(H,20,21).
What are the key properties of 2-[6-chloro-5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid?
2-[6-chloro-5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid has a molecular weight of 315.68 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]acetic acid is sourced from PubChem (CID 119022927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).