2-[3-(2,4,5-trichlorophenyl)-2-(trifluoromethyl)-4-pyridinyl]acetic acid

C14H7Cl3F3NO2 — CID 134621276

IUPAC2-[3-(2,4,5-trichlorophenyl)-2-(trifluoromethyl)-4-pyridinyl]acetic acid
SMILESO=C(O)Cc1ccnc(C(F)(F)F)c1-c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C14H7Cl3F3NO2/c15-8-5-10(17)9(16)4-7(8)12-6(3-11(22)23)1-2-21-13(12)14(18,19)20/h1-2,4-5H,3H2,(H,22,23)
InChIKeyXOOOCPWDKMMWQX-UHFFFAOYSA-N
MW384.57 g/mol
LogP5.35
Rot. Bonds3

About 2-[3-(2,4,5-trichlorophenyl)-2-(trifluoromethyl)-4-pyridinyl]acetic acid

2-[3-(2,4,5-trichlorophenyl)-2-(trifluoromethyl)-4-pyridinyl]acetic acid (PubChem CID 134621276) has the molecular formula C14H7Cl3F3NO2 and a molecular weight of 384.57 g/mol. Its IUPAC name is 2-[3-(2,4,5-trichlorophenyl)-2-(trifluoromethyl)-4-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[3-(2,4,5-trichlorophenyl)-2-(trifluoromethyl)-4-pyridinyl]acetic acid
PubChem CID134621276
Molecular FormulaC14H7Cl3F3NO2
Molecular Weight384.57 g/mol
Exact Mass382.95
IUPAC Name2-[3-(2,4,5-trichlorophenyl)-2-(trifluoromethyl)-4-pyridinyl]acetic acid
SMILESO=C(O)Cc1ccnc(C(F)(F)F)c1-c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C14H7Cl3F3NO2/c15-8-5-10(17)9(16)4-7(8)12-6(3-11(22)23)1-2-21-13(12)14(18,19)20/h1-2,4-5H,3H2,(H,22,23)
InChIKeyXOOOCPWDKMMWQX-UHFFFAOYSA-N
XLogP5.35
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.57
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[2-amino-3-(2,4,5-trichlorophenyl)-4-pyridinyl]methanol
CID 133086599
2-[5-chloro-6-(trifluoromethyl)-3-pyridinyl]acetic acid
CID 131611737
2-[3-chloro-4-(trifluoromethyl)-2-pyridinyl]acetic acid
CID 131611741
2-[2-fluoro-3-(2,4,5-trichlorophenyl)-4-pyridinyl]acetonitrile
CID 133093930
2-[3-chloro-2-(2,4-dichlorophenyl)-4-pyridinyl]acetic acid
CID 133088248
4-(2,4,6-trichlorophenyl)-2-(trifluoromethyl)pyridin-3-ol
CID 133092449
2-(3,4-dichloro-2-pyridinyl)acetic acid
CID 130838385
4-ethyl-2,3-bis(trifluoromethyl)pyridine
CID 133094685
4-chloro-3-(3,4,5-trichlorophenyl)-2-(trifluoromethyl)pyridine
CID 118822370
2-chloro-4-(2,4,5-trichlorophenyl)-3-(trifluoromethyl)pyridine
CID 118990546
2-[2-amino-3-[3-(trifluoromethyl)phenyl]-4-pyridinyl]acetic acid
CID 119001070
2-[3-amino-2-(2,4-dichlorophenyl)-4-pyridinyl]acetic acid
CID 133087191

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,4,5-trichlorophenyl)-2-(trifluoromethyl)-4-pyridinyl]acetic acid?
The IUPAC name of 2-[3-(2,4,5-trichlorophenyl)-2-(trifluoromethyl)-4-pyridinyl]acetic acid (CID 134621276) is 2-[3-(2,4,5-trichlorophenyl)-2-(trifluoromethyl)-4-pyridinyl]acetic acid.
What is the SMILES notation for 2-[3-(2,4,5-trichlorophenyl)-2-(trifluoromethyl)-4-pyridinyl]acetic acid?
The canonical SMILES for 2-[3-(2,4,5-trichlorophenyl)-2-(trifluoromethyl)-4-pyridinyl]acetic acid is O=C(O)Cc1ccnc(C(F)(F)F)c1-c1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 2-[3-(2,4,5-trichlorophenyl)-2-(trifluoromethyl)-4-pyridinyl]acetic acid?
The InChIKey is XOOOCPWDKMMWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7Cl3F3NO2/c15-8-5-10(17)9(16)4-7(8)12-6(3-11(22)23)1-2-21-13(12)14(18,19)20/h1-2,4-5H,3H2,(H,22,23).
What are the key properties of 2-[3-(2,4,5-trichlorophenyl)-2-(trifluoromethyl)-4-pyridinyl]acetic acid?
2-[3-(2,4,5-trichlorophenyl)-2-(trifluoromethyl)-4-pyridinyl]acetic acid has a molecular weight of 384.57 g/mol, XLogP of 5.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,4,5-trichlorophenyl)-2-(trifluoromethyl)-4-pyridinyl]acetic acid is sourced from PubChem (CID 134621276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).