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

C10H7ClF2N2O2 — CID 133106535

IUPAC2-[4-(chloromethyl)-6-cyano-2-(difluoromethyl)-3-pyridinyl]acetic acid
SMILESN#Cc1cc(CCl)c(CC(=O)O)c(C(F)F)n1
InChIInChI=1S/C10H7ClF2N2O2/c11-3-5-1-6(4-14)15-9(10(12)13)7(5)2-8(16)17/h1,10H,2-3H2,(H,16,17)
InChIKeyUDXPUHLKUMOSCY-UHFFFAOYSA-N
MW260.63 g/mol
LogP2.26
Rot. Bonds4

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

2-[4-(chloromethyl)-6-cyano-2-(difluoromethyl)-3-pyridinyl]acetic acid (PubChem CID 133106535) has the molecular formula C10H7ClF2N2O2 and a molecular weight of 260.63 g/mol. Its IUPAC name is 2-[4-(chloromethyl)-6-cyano-2-(difluoromethyl)-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[4-(chloromethyl)-6-cyano-2-(difluoromethyl)-3-pyridinyl]acetic acid
PubChem CID133106535
Molecular FormulaC10H7ClF2N2O2
Molecular Weight260.63 g/mol
Exact Mass260.02
IUPAC Name2-[4-(chloromethyl)-6-cyano-2-(difluoromethyl)-3-pyridinyl]acetic acid
SMILESN#Cc1cc(CCl)c(CC(=O)O)c(C(F)F)n1
InChIInChI=1S/C10H7ClF2N2O2/c11-3-5-1-6(4-14)15-9(10(12)13)7(5)2-8(16)17/h1,10H,2-3H2,(H,16,17)
InChIKeyUDXPUHLKUMOSCY-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-[4-(aminomethyl)-6-cyano-2-(difluoromethyl)-3-pyridinyl]acetic acid
CID 118801084
2-[2-(chloromethyl)-6-cyano-3-(difluoromethyl)-4-pyridinyl]acetic acid
CID 118804263
2-[6-(chloromethyl)-4-cyano-2-(difluoromethyl)-3-pyridinyl]acetic acid
CID 133106509
2-[5-(chloromethyl)-4-cyano-6-(difluoromethyl)-2-pyridinyl]acetic acid
CID 133106523
2-[4-(chloromethyl)-2-(difluoromethyl)-3-pyridinyl]acetic acid
CID 134683944
4-(chloromethyl)-5-(difluoromethyl)-6-methylpyridine-2-carbonitrile
CID 130078289
6-cyano-2-(difluoromethyl)-3-hydroxypyridine-4-carboxylic acid
CID 130076877
2-[6-chloro-2-(difluoromethyl)-4-iodo-3-pyridinyl]acetic acid
CID 130073442
2-[5-(aminomethyl)-4-cyano-6-(difluoromethyl)-2-pyridinyl]acetic acid
CID 133106969
2-[4-chloro-5-cyano-6-(difluoromethyl)-2-pyridinyl]acetic acid
CID 130071417
2-[3-(chloromethyl)-4-cyano-6-(difluoromethyl)-2-pyridinyl]acetic acid
CID 133105860
methyl 2-[3-chloro-6-cyano-2-(difluoromethyl)-4-pyridinyl]acetate
CID 134684415

Frequently Asked Questions

What is the IUPAC name of 2-[4-(chloromethyl)-6-cyano-2-(difluoromethyl)-3-pyridinyl]acetic acid?
The IUPAC name of 2-[4-(chloromethyl)-6-cyano-2-(difluoromethyl)-3-pyridinyl]acetic acid (CID 133106535) is 2-[4-(chloromethyl)-6-cyano-2-(difluoromethyl)-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[4-(chloromethyl)-6-cyano-2-(difluoromethyl)-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[4-(chloromethyl)-6-cyano-2-(difluoromethyl)-3-pyridinyl]acetic acid is N#Cc1cc(CCl)c(CC(=O)O)c(C(F)F)n1.
What is the InChIKey of 2-[4-(chloromethyl)-6-cyano-2-(difluoromethyl)-3-pyridinyl]acetic acid?
The InChIKey is UDXPUHLKUMOSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF2N2O2/c11-3-5-1-6(4-14)15-9(10(12)13)7(5)2-8(16)17/h1,10H,2-3H2,(H,16,17).
What are the key properties of 2-[4-(chloromethyl)-6-cyano-2-(difluoromethyl)-3-pyridinyl]acetic acid?
2-[4-(chloromethyl)-6-cyano-2-(difluoromethyl)-3-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-[4-(chloromethyl)-6-cyano-2-(difluoromethyl)-3-pyridinyl]acetic acid is sourced from PubChem (CID 133106535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).