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

C9H5ClF5NO2 — CID 119019464

IUPAC2-[2-chloro-3-(difluoromethyl)-6-(trifluoromethyl)-4-pyridinyl]acetic acid
SMILESO=C(O)Cc1cc(C(F)(F)F)nc(Cl)c1C(F)F
InChIInChI=1S/C9H5ClF5NO2/c10-7-6(8(11)12)3(2-5(17)18)1-4(16-7)9(13,14)15/h1,8H,2H2,(H,17,18)
InChIKeyNKMFFOJNDGPTHC-UHFFFAOYSA-N
MW289.59 g/mol
LogP3.32
Rot. Bonds3

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

2-[2-chloro-3-(difluoromethyl)-6-(trifluoromethyl)-4-pyridinyl]acetic acid (PubChem CID 119019464) has the molecular formula C9H5ClF5NO2 and a molecular weight of 289.59 g/mol. Its IUPAC name is 2-[2-chloro-3-(difluoromethyl)-6-(trifluoromethyl)-4-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[2-chloro-3-(difluoromethyl)-6-(trifluoromethyl)-4-pyridinyl]acetic acid
PubChem CID119019464
Molecular FormulaC9H5ClF5NO2
Molecular Weight289.59 g/mol
Exact Mass288.99
IUPAC Name2-[2-chloro-3-(difluoromethyl)-6-(trifluoromethyl)-4-pyridinyl]acetic acid
SMILESO=C(O)Cc1cc(C(F)(F)F)nc(Cl)c1C(F)F
InChIInChI=1S/C9H5ClF5NO2/c10-7-6(8(11)12)3(2-5(17)18)1-4(16-7)9(13,14)15/h1,8H,2H2,(H,17,18)
InChIKeyNKMFFOJNDGPTHC-UHFFFAOYSA-N
XLogP3.32
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.59
LogP ≤ 53.32
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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Related Compounds

2-[3-(difluoromethyl)-2-fluoro-6-(trifluoromethyl)-4-pyridinyl]acetic acid
CID 133103853
2-[2-chloro-3-(difluoromethyl)-6-methyl-4-pyridinyl]acetic acid
CID 119019019
4-chloro-3-(difluoromethyl)-6-(trifluoromethyl)pyridine-2-carboxylic acid
CID 134674290
2-[6-chloro-4-(difluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]acetic acid
CID 119012110
2-[4-cyano-3-(difluoromethyl)-6-(trifluoromethyl)-2-pyridinyl]acetic acid
CID 118850473
2-[5-chloro-4-(difluoromethyl)-6-(trifluoromethyl)-3-pyridinyl]acetic acid
CID 134684141
2-[2-(chloromethyl)-4-(difluoromethyl)-6-(trifluoromethyl)-3-pyridinyl]acetic acid
CID 118843963
ethyl 2-[3-(difluoromethyl)-2-fluoro-6-(trifluoromethyl)-4-pyridinyl]acetate
CID 133103838
3-chloro-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-4-carboxylic acid
CID 134684920
4-(chloromethyl)-3-(difluoromethyl)-2-fluoro-6-(trifluoromethyl)pyridine
CID 130082138
methyl 2-[6-bromo-2-chloro-3-(difluoromethyl)-4-pyridinyl]acetate
CID 134671637
2-[2-(bromomethyl)-6-chloro-3-(difluoromethyl)-4-pyridinyl]acetic acid
CID 118843847

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-3-(difluoromethyl)-6-(trifluoromethyl)-4-pyridinyl]acetic acid?
The IUPAC name of 2-[2-chloro-3-(difluoromethyl)-6-(trifluoromethyl)-4-pyridinyl]acetic acid (CID 119019464) is 2-[2-chloro-3-(difluoromethyl)-6-(trifluoromethyl)-4-pyridinyl]acetic acid.
What is the SMILES notation for 2-[2-chloro-3-(difluoromethyl)-6-(trifluoromethyl)-4-pyridinyl]acetic acid?
The canonical SMILES for 2-[2-chloro-3-(difluoromethyl)-6-(trifluoromethyl)-4-pyridinyl]acetic acid is O=C(O)Cc1cc(C(F)(F)F)nc(Cl)c1C(F)F.
What is the InChIKey of 2-[2-chloro-3-(difluoromethyl)-6-(trifluoromethyl)-4-pyridinyl]acetic acid?
The InChIKey is NKMFFOJNDGPTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClF5NO2/c10-7-6(8(11)12)3(2-5(17)18)1-4(16-7)9(13,14)15/h1,8H,2H2,(H,17,18).
What are the key properties of 2-[2-chloro-3-(difluoromethyl)-6-(trifluoromethyl)-4-pyridinyl]acetic acid?
2-[2-chloro-3-(difluoromethyl)-6-(trifluoromethyl)-4-pyridinyl]acetic acid has a molecular weight of 289.59 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-3-(difluoromethyl)-6-(trifluoromethyl)-4-pyridinyl]acetic acid is sourced from PubChem (CID 119019464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).