2-[5-(bromomethyl)-4-(difluoromethyl)-6-fluoro-2-pyridinyl]acetic acid

C9H7BrF3NO2 — CID 130082063

IUPAC2-[5-(bromomethyl)-4-(difluoromethyl)-6-fluoro-2-pyridinyl]acetic acid
SMILESO=C(O)Cc1cc(C(F)F)c(CBr)c(F)n1
InChIInChI=1S/C9H7BrF3NO2/c10-3-6-5(8(11)12)1-4(2-7(15)16)14-9(6)13/h1,8H,2-3H2,(H,15,16)
InChIKeyDGKJWICAHBXLCU-UHFFFAOYSA-N
MW298.06 g/mol
LogP2.68
Rot. Bonds4

About 2-[5-(bromomethyl)-4-(difluoromethyl)-6-fluoro-2-pyridinyl]acetic acid

2-[5-(bromomethyl)-4-(difluoromethyl)-6-fluoro-2-pyridinyl]acetic acid (PubChem CID 130082063) has the molecular formula C9H7BrF3NO2 and a molecular weight of 298.06 g/mol. Its IUPAC name is 2-[5-(bromomethyl)-4-(difluoromethyl)-6-fluoro-2-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[5-(bromomethyl)-4-(difluoromethyl)-6-fluoro-2-pyridinyl]acetic acid
PubChem CID130082063
Molecular FormulaC9H7BrF3NO2
Molecular Weight298.06 g/mol
Exact Mass296.96
IUPAC Name2-[5-(bromomethyl)-4-(difluoromethyl)-6-fluoro-2-pyridinyl]acetic acid
SMILESO=C(O)Cc1cc(C(F)F)c(CBr)c(F)n1
InChIInChI=1S/C9H7BrF3NO2/c10-3-6-5(8(11)12)1-4(2-7(15)16)14-9(6)13/h1,8H,2-3H2,(H,15,16)
InChIKeyDGKJWICAHBXLCU-UHFFFAOYSA-N
XLogP2.68
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.06
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[6-(chloromethyl)-4-(difluoromethyl)-2-fluoro-3-pyridinyl]acetic acid
CID 130082399
2-[4-(difluoromethyl)-6-fluoro-5-(trifluoromethoxy)-2-pyridinyl]acetic acid
CID 118852040
2-[5-(difluoromethyl)-6-fluoro-2-pyridinyl]acetic acid
CID 130096523
3-(bromomethyl)-4-(difluoromethyl)-2-fluoro-6-iodopyridine
CID 130080016
2-[5-amino-6-chloro-4-(difluoromethyl)-2-pyridinyl]acetic acid
CID 130102982
2-[6-(chloromethyl)-4-(difluoromethyl)-2-iodo-3-pyridinyl]acetic acid
CID 130087649
2-[6-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)-2-pyridinyl]acetic acid
CID 118838270
2-[5-(bromomethyl)-4-cyano-6-(difluoromethyl)-2-pyridinyl]acetic acid
CID 133106578
2-[5-bromo-4-(bromomethyl)-6-(difluoromethyl)-2-pyridinyl]acetic acid
CID 130070460
2-[6-chloro-4-(difluoromethyl)-5-methyl-2-pyridinyl]acetic acid
CID 118991959
methyl 2-[5-(bromomethyl)-6-chloro-4-(difluoromethyl)-2-pyridinyl]acetate
CID 134674202
2-[5-(difluoromethyl)-2,6-difluoro-3-pyridinyl]acetic acid
CID 119000090

Frequently Asked Questions

What is the IUPAC name of 2-[5-(bromomethyl)-4-(difluoromethyl)-6-fluoro-2-pyridinyl]acetic acid?
The IUPAC name of 2-[5-(bromomethyl)-4-(difluoromethyl)-6-fluoro-2-pyridinyl]acetic acid (CID 130082063) is 2-[5-(bromomethyl)-4-(difluoromethyl)-6-fluoro-2-pyridinyl]acetic acid.
What is the SMILES notation for 2-[5-(bromomethyl)-4-(difluoromethyl)-6-fluoro-2-pyridinyl]acetic acid?
The canonical SMILES for 2-[5-(bromomethyl)-4-(difluoromethyl)-6-fluoro-2-pyridinyl]acetic acid is O=C(O)Cc1cc(C(F)F)c(CBr)c(F)n1.
What is the InChIKey of 2-[5-(bromomethyl)-4-(difluoromethyl)-6-fluoro-2-pyridinyl]acetic acid?
The InChIKey is DGKJWICAHBXLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF3NO2/c10-3-6-5(8(11)12)1-4(2-7(15)16)14-9(6)13/h1,8H,2-3H2,(H,15,16).
What are the key properties of 2-[5-(bromomethyl)-4-(difluoromethyl)-6-fluoro-2-pyridinyl]acetic acid?
2-[5-(bromomethyl)-4-(difluoromethyl)-6-fluoro-2-pyridinyl]acetic acid has a molecular weight of 298.06 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(bromomethyl)-4-(difluoromethyl)-6-fluoro-2-pyridinyl]acetic acid is sourced from PubChem (CID 130082063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).