2-[2-cyano-4-(difluoromethyl)-6-iodo-3-pyridinyl]acetic acid

C9H5F2IN2O2 — CID 119000555

IUPAC2-[2-cyano-4-(difluoromethyl)-6-iodo-3-pyridinyl]acetic acid
SMILESN#Cc1nc(I)cc(C(F)F)c1CC(=O)O
InChIInChI=1S/C9H5F2IN2O2/c10-9(11)5-1-7(12)14-6(3-13)4(5)2-8(15)16/h1,9H,2H2,(H,15,16)
InChIKeyQKNBJYRDMCENLW-UHFFFAOYSA-N
MW338.05 g/mol
LogP2.12
Rot. Bonds3

About 2-[2-cyano-4-(difluoromethyl)-6-iodo-3-pyridinyl]acetic acid

2-[2-cyano-4-(difluoromethyl)-6-iodo-3-pyridinyl]acetic acid (PubChem CID 119000555) has the molecular formula C9H5F2IN2O2 and a molecular weight of 338.05 g/mol. Its IUPAC name is 2-[2-cyano-4-(difluoromethyl)-6-iodo-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[2-cyano-4-(difluoromethyl)-6-iodo-3-pyridinyl]acetic acid
PubChem CID119000555
Molecular FormulaC9H5F2IN2O2
Molecular Weight338.05 g/mol
Exact Mass337.94
IUPAC Name2-[2-cyano-4-(difluoromethyl)-6-iodo-3-pyridinyl]acetic acid
SMILESN#Cc1nc(I)cc(C(F)F)c1CC(=O)O
InChIInChI=1S/C9H5F2IN2O2/c10-9(11)5-1-7(12)14-6(3-13)4(5)2-8(15)16/h1,9H,2H2,(H,15,16)
InChIKeyQKNBJYRDMCENLW-UHFFFAOYSA-N
XLogP2.12
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.05
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-cyano-4-(difluoromethyl)-6-iodo-3-pyridinyl]acetate
CID 134675744
2-[2-cyano-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetic acid
CID 119010158
2-[6-cyano-3-(difluoromethyl)-5-iodo-2-pyridinyl]acetic acid
CID 130077695
2-[4-(difluoromethyl)-6-iodo-2-nitro-3-pyridinyl]acetic acid
CID 118835338
2-[6-(chloromethyl)-4-(difluoromethyl)-2-iodo-3-pyridinyl]acetic acid
CID 130087649
2-[2-bromo-6-cyano-5-(difluoromethyl)-3-pyridinyl]acetic acid
CID 119019827
2-[6-cyano-3-(difluoromethyl)-5-hydroxy-2-pyridinyl]acetic acid
CID 130076972
2-[6-cyano-5-(difluoromethyl)-4-iodo-2-pyridinyl]acetic acid
CID 118999551
2-[6-(chloromethyl)-4-cyano-2-(difluoromethyl)-3-pyridinyl]acetic acid
CID 133106509
3-(cyanomethyl)-5-(difluoromethyl)-6-iodopyridine-2-carbonitrile
CID 130077467
3-(difluoromethyl)-4-(hydroxymethyl)-6-iodopyridine-2-carbonitrile
CID 119003364
2-[2-cyano-6-(difluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 119014377

Frequently Asked Questions

What is the IUPAC name of 2-[2-cyano-4-(difluoromethyl)-6-iodo-3-pyridinyl]acetic acid?
The IUPAC name of 2-[2-cyano-4-(difluoromethyl)-6-iodo-3-pyridinyl]acetic acid (CID 119000555) is 2-[2-cyano-4-(difluoromethyl)-6-iodo-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[2-cyano-4-(difluoromethyl)-6-iodo-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[2-cyano-4-(difluoromethyl)-6-iodo-3-pyridinyl]acetic acid is N#Cc1nc(I)cc(C(F)F)c1CC(=O)O.
What is the InChIKey of 2-[2-cyano-4-(difluoromethyl)-6-iodo-3-pyridinyl]acetic acid?
The InChIKey is QKNBJYRDMCENLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F2IN2O2/c10-9(11)5-1-7(12)14-6(3-13)4(5)2-8(15)16/h1,9H,2H2,(H,15,16).
What are the key properties of 2-[2-cyano-4-(difluoromethyl)-6-iodo-3-pyridinyl]acetic acid?
2-[2-cyano-4-(difluoromethyl)-6-iodo-3-pyridinyl]acetic acid has a molecular weight of 338.05 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyano-4-(difluoromethyl)-6-iodo-3-pyridinyl]acetic acid is sourced from PubChem (CID 119000555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).