2-[6-bromo-5-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetic acid

C9H5BrF5NO3 — CID 119018182

IUPAC2-[6-bromo-5-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetic acid
SMILESO=C(O)Cc1cc(OC(F)(F)F)c(C(F)F)c(Br)n1
InChIInChI=1S/C9H5BrF5NO3/c10-7-6(8(11)12)4(19-9(13,14)15)1-3(16-7)2-5(17)18/h1,8H,2H2,(H,17,18)
InChIKeyONOMGWNFQUPHMR-UHFFFAOYSA-N
MW350.04 g/mol
LogP3.31
Rot. Bonds4

About 2-[6-bromo-5-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetic acid

2-[6-bromo-5-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetic acid (PubChem CID 119018182) has the molecular formula C9H5BrF5NO3 and a molecular weight of 350.04 g/mol. Its IUPAC name is 2-[6-bromo-5-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[6-bromo-5-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetic acid
PubChem CID119018182
Molecular FormulaC9H5BrF5NO3
Molecular Weight350.04 g/mol
Exact Mass348.94
IUPAC Name2-[6-bromo-5-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetic acid
SMILESO=C(O)Cc1cc(OC(F)(F)F)c(C(F)F)c(Br)n1
InChIInChI=1S/C9H5BrF5NO3/c10-7-6(8(11)12)4(19-9(13,14)15)1-3(16-7)2-5(17)18/h1,8H,2H2,(H,17,18)
InChIKeyONOMGWNFQUPHMR-UHFFFAOYSA-N
XLogP3.31
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.04
LogP ≤ 53.31
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-[6-(chloromethyl)-3-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetic acid
CID 134670662
2-[4-(chloromethyl)-5-(difluoromethyl)-6-(trifluoromethoxy)-2-pyridinyl]acetic acid
CID 134682629
2-[6-(difluoromethyl)-4-fluoro-5-(trifluoromethoxy)-2-pyridinyl]acetic acid
CID 134680885
2-[6-(chloromethyl)-2-(difluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 134670663
6-bromo-5-(difluoromethyl)-4-(trifluoromethoxy)pyridine-2-carbonitrile
CID 119013383
2-[4-(difluoromethyl)-6-fluoro-5-(trifluoromethoxy)-2-pyridinyl]acetic acid
CID 118852040
2-[6-(bromomethyl)-2-(difluoromethyl)-5-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 118838119
2-[6-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)-2-pyridinyl]acetic acid
CID 118838270
2-[6-(difluoromethyl)-4-methoxy-5-(trifluoromethyl)-2-pyridinyl]acetic acid
CID 118837693
2-[4-(aminomethyl)-3-(difluoromethyl)-6-(trifluoromethoxy)-2-pyridinyl]acetic acid
CID 134672739
2-[3-(aminomethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetic acid
CID 134661435
6-(bromomethyl)-3-(difluoromethyl)-4-(trifluoromethoxy)pyridin-2-amine
CID 119009701

Frequently Asked Questions

What is the IUPAC name of 2-[6-bromo-5-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetic acid?
The IUPAC name of 2-[6-bromo-5-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetic acid (CID 119018182) is 2-[6-bromo-5-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetic acid.
What is the SMILES notation for 2-[6-bromo-5-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetic acid?
The canonical SMILES for 2-[6-bromo-5-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetic acid is O=C(O)Cc1cc(OC(F)(F)F)c(C(F)F)c(Br)n1.
What is the InChIKey of 2-[6-bromo-5-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetic acid?
The InChIKey is ONOMGWNFQUPHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrF5NO3/c10-7-6(8(11)12)4(19-9(13,14)15)1-3(16-7)2-5(17)18/h1,8H,2H2,(H,17,18).
What are the key properties of 2-[6-bromo-5-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetic acid?
2-[6-bromo-5-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetic acid has a molecular weight of 350.04 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-bromo-5-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetic acid is sourced from PubChem (CID 119018182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).