2-[2-chloro-6-[3-(trifluoromethoxy)phenyl]-4-pyridinyl]acetic acid

C14H9ClF3NO3 — CID 119017945

IUPAC2-[2-chloro-6-[3-(trifluoromethoxy)phenyl]-4-pyridinyl]acetic acid
SMILESO=C(O)Cc1cc(Cl)nc(-c2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C14H9ClF3NO3/c15-12-5-8(6-13(20)21)4-11(19-12)9-2-1-3-10(7-9)22-14(16,17)18/h1-5,7H,6H2,(H,20,21)
InChIKeyNBJGUFLZUVMUEI-UHFFFAOYSA-N
MW331.68 g/mol
LogP3.93
Rot. Bonds4

About 2-[2-chloro-6-[3-(trifluoromethoxy)phenyl]-4-pyridinyl]acetic acid

2-[2-chloro-6-[3-(trifluoromethoxy)phenyl]-4-pyridinyl]acetic acid (PubChem CID 119017945) has the molecular formula C14H9ClF3NO3 and a molecular weight of 331.68 g/mol. Its IUPAC name is 2-[2-chloro-6-[3-(trifluoromethoxy)phenyl]-4-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[2-chloro-6-[3-(trifluoromethoxy)phenyl]-4-pyridinyl]acetic acid
PubChem CID119017945
Molecular FormulaC14H9ClF3NO3
Molecular Weight331.68 g/mol
Exact Mass331.02
IUPAC Name2-[2-chloro-6-[3-(trifluoromethoxy)phenyl]-4-pyridinyl]acetic acid
SMILESO=C(O)Cc1cc(Cl)nc(-c2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C14H9ClF3NO3/c15-12-5-8(6-13(20)21)4-11(19-12)9-2-1-3-10(7-9)22-14(16,17)18/h1-5,7H,6H2,(H,20,21)
InChIKeyNBJGUFLZUVMUEI-UHFFFAOYSA-N
XLogP3.93
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 ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-fluoro-6-[3-(trifluoromethoxy)phenyl]-4-pyridinyl]acetic acid
CID 133089276
2-[3-chloro-2-[3-(trifluoromethoxy)phenyl]-4-pyridinyl]acetic acid
CID 134625724
2-[5-fluoro-2-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]acetic acid
CID 133089299
2-[2-oxo-3-[3-(trifluoromethoxy)phenyl]-1H-pyridin-4-yl]acetic acid
CID 133091653
2-[4-methyl-2-[3-(trifluoromethoxy)phenyl]phenyl]acetic acid
CID 172650218
[6-chloro-2-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]methanol
CID 134630815
2-[3-[3-(trifluoromethoxy)phenyl]phenyl]quinoline-4-carboxylic acid
CID 162785666
2-[2-[3-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)-3-pyridinyl]acetic acid
CID 118808116
2-[2,6-bis[2-(trifluoromethoxy)phenyl]-4-pyridinyl]acetic acid
CID 134618210
2-[3-methoxy-5-[3-[4-(trifluoromethoxy)phenyl]phenoxy]phenyl]acetic acid
CID 25062184
2-(3-chlorophenyl)-6-(trifluoromethoxy)quinoline-4-carboxylic acid
CID 3536626
1-phenyl-3-(trifluoromethoxy)benzene
CID 46315186

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-6-[3-(trifluoromethoxy)phenyl]-4-pyridinyl]acetic acid?
The IUPAC name of 2-[2-chloro-6-[3-(trifluoromethoxy)phenyl]-4-pyridinyl]acetic acid (CID 119017945) is 2-[2-chloro-6-[3-(trifluoromethoxy)phenyl]-4-pyridinyl]acetic acid.
What is the SMILES notation for 2-[2-chloro-6-[3-(trifluoromethoxy)phenyl]-4-pyridinyl]acetic acid?
The canonical SMILES for 2-[2-chloro-6-[3-(trifluoromethoxy)phenyl]-4-pyridinyl]acetic acid is O=C(O)Cc1cc(Cl)nc(-c2cccc(OC(F)(F)F)c2)c1.
What is the InChIKey of 2-[2-chloro-6-[3-(trifluoromethoxy)phenyl]-4-pyridinyl]acetic acid?
The InChIKey is NBJGUFLZUVMUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF3NO3/c15-12-5-8(6-13(20)21)4-11(19-12)9-2-1-3-10(7-9)22-14(16,17)18/h1-5,7H,6H2,(H,20,21).
What are the key properties of 2-[2-chloro-6-[3-(trifluoromethoxy)phenyl]-4-pyridinyl]acetic acid?
2-[2-chloro-6-[3-(trifluoromethoxy)phenyl]-4-pyridinyl]acetic acid has a molecular weight of 331.68 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-6-[3-(trifluoromethoxy)phenyl]-4-pyridinyl]acetic acid is sourced from PubChem (CID 119017945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).