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

C10H7ClF2N2O2 — CID 133105860

IUPAC2-[3-(chloromethyl)-4-cyano-6-(difluoromethyl)-2-pyridinyl]acetic acid
SMILESN#Cc1cc(C(F)F)nc(CC(=O)O)c1CCl
InChIInChI=1S/C10H7ClF2N2O2/c11-3-6-5(4-14)1-8(10(12)13)15-7(6)2-9(16)17/h1,10H,2-3H2,(H,16,17)
InChIKeyZQLHNXGHTVKVOU-UHFFFAOYSA-N
MW260.63 g/mol
LogP2.26
Rot. Bonds4

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

2-[3-(chloromethyl)-4-cyano-6-(difluoromethyl)-2-pyridinyl]acetic acid (PubChem CID 133105860) has the molecular formula C10H7ClF2N2O2 and a molecular weight of 260.63 g/mol. Its IUPAC name is 2-[3-(chloromethyl)-4-cyano-6-(difluoromethyl)-2-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[3-(chloromethyl)-4-cyano-6-(difluoromethyl)-2-pyridinyl]acetic acid
PubChem CID133105860
Molecular FormulaC10H7ClF2N2O2
Molecular Weight260.63 g/mol
Exact Mass260.02
IUPAC Name2-[3-(chloromethyl)-4-cyano-6-(difluoromethyl)-2-pyridinyl]acetic acid
SMILESN#Cc1cc(C(F)F)nc(CC(=O)O)c1CCl
InChIInChI=1S/C10H7ClF2N2O2/c11-3-6-5(4-14)1-8(10(12)13)15-7(6)2-9(16)17/h1,10H,2-3H2,(H,16,17)
InChIKeyZQLHNXGHTVKVOU-UHFFFAOYSA-N
XLogP2.26
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.63
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(chloromethyl)-6-(difluoromethyl)-4-methyl-2-pyridinyl]acetic acid
CID 130090638
2-[2-(chloromethyl)-3-cyano-6-(difluoromethyl)-4-pyridinyl]acetic acid
CID 118821254
2-[5-(chloromethyl)-4-cyano-6-(difluoromethyl)-2-pyridinyl]acetic acid
CID 133106523
3-(chloromethyl)-6-(difluoromethyl)-2-fluoropyridine-4-carbonitrile
CID 130076141
2-[6-(chloromethyl)-4-cyano-2-(difluoromethyl)-3-pyridinyl]acetic acid
CID 133106509
2-[4-bromo-3-cyano-6-(difluoromethyl)-2-pyridinyl]acetic acid
CID 118838596
2-[4-(chloromethyl)-6-(difluoromethyl)-3-methyl-2-pyridinyl]acetic acid
CID 130090627
2-(chloromethyl)-6-(difluoromethyl)-3-iodopyridine-4-carbonitrile
CID 130077370
2-[4-amino-2-(chloromethyl)-6-(difluoromethyl)-3-pyridinyl]acetic acid
CID 130107709
2-[5-(aminomethyl)-4-cyano-6-(difluoromethyl)-2-pyridinyl]acetic acid
CID 133106969
methyl 2-[2-bromo-4-cyano-6-(difluoromethyl)-3-pyridinyl]acetate
CID 134686057
3-chloro-4-cyano-6-(difluoromethyl)pyridine-2-carboxylic acid
CID 130071335

Frequently Asked Questions

What is the IUPAC name of 2-[3-(chloromethyl)-4-cyano-6-(difluoromethyl)-2-pyridinyl]acetic acid?
The IUPAC name of 2-[3-(chloromethyl)-4-cyano-6-(difluoromethyl)-2-pyridinyl]acetic acid (CID 133105860) is 2-[3-(chloromethyl)-4-cyano-6-(difluoromethyl)-2-pyridinyl]acetic acid.
What is the SMILES notation for 2-[3-(chloromethyl)-4-cyano-6-(difluoromethyl)-2-pyridinyl]acetic acid?
The canonical SMILES for 2-[3-(chloromethyl)-4-cyano-6-(difluoromethyl)-2-pyridinyl]acetic acid is N#Cc1cc(C(F)F)nc(CC(=O)O)c1CCl.
What is the InChIKey of 2-[3-(chloromethyl)-4-cyano-6-(difluoromethyl)-2-pyridinyl]acetic acid?
The InChIKey is ZQLHNXGHTVKVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF2N2O2/c11-3-6-5(4-14)1-8(10(12)13)15-7(6)2-9(16)17/h1,10H,2-3H2,(H,16,17).
What are the key properties of 2-[3-(chloromethyl)-4-cyano-6-(difluoromethyl)-2-pyridinyl]acetic acid?
2-[3-(chloromethyl)-4-cyano-6-(difluoromethyl)-2-pyridinyl]acetic acid has a molecular weight of 260.63 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(chloromethyl)-4-cyano-6-(difluoromethyl)-2-pyridinyl]acetic acid is sourced from PubChem (CID 133105860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).