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

C9H8ClF2NO2 — CID 134683944

IUPAC2-[4-(chloromethyl)-2-(difluoromethyl)-3-pyridinyl]acetic acid
SMILESO=C(O)Cc1c(CCl)ccnc1C(F)F
InChIInChI=1S/C9H8ClF2NO2/c10-4-5-1-2-13-8(9(11)12)6(5)3-7(14)15/h1-2,9H,3-4H2,(H,14,15)
InChIKeyXKJSVEKMGUJKGS-UHFFFAOYSA-N
MW235.62 g/mol
LogP2.39
Rot. Bonds4

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

2-[4-(chloromethyl)-2-(difluoromethyl)-3-pyridinyl]acetic acid (PubChem CID 134683944) has the molecular formula C9H8ClF2NO2 and a molecular weight of 235.62 g/mol. Its IUPAC name is 2-[4-(chloromethyl)-2-(difluoromethyl)-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[4-(chloromethyl)-2-(difluoromethyl)-3-pyridinyl]acetic acid
PubChem CID134683944
Molecular FormulaC9H8ClF2NO2
Molecular Weight235.62 g/mol
Exact Mass235.02
IUPAC Name2-[4-(chloromethyl)-2-(difluoromethyl)-3-pyridinyl]acetic acid
SMILESO=C(O)Cc1c(CCl)ccnc1C(F)F
InChIInChI=1S/C9H8ClF2NO2/c10-4-5-1-2-13-8(9(11)12)6(5)3-7(14)15/h1-2,9H,3-4H2,(H,14,15)
InChIKeyXKJSVEKMGUJKGS-UHFFFAOYSA-N
XLogP2.39
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.62
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-cyano-2-(difluoromethyl)-3-pyridinyl]acetic acid
CID 118816063
2-[3-(chloromethyl)-2-(difluoromethyl)-5-fluoro-4-pyridinyl]acetic acid
CID 130082407
2-[5-amino-3-(chloromethyl)-2-(difluoromethyl)-4-pyridinyl]acetic acid
CID 130107704
3-chloro-4-(chloromethyl)-2-(difluoromethyl)pyridine
CID 130095522
3-(aminomethyl)-2-(difluoromethyl)pyridine-4-carboxylic acid
CID 130098061
2-[4-(chloromethyl)-6-cyano-2-(difluoromethyl)-3-pyridinyl]acetic acid
CID 133106535
2-[5-(chloromethyl)-4-(difluoromethyl)-2-fluoro-3-pyridinyl]acetic acid
CID 130082416
2-[5-(chloromethyl)-4-(difluoromethyl)-2-methyl-3-pyridinyl]acetic acid
CID 130090617
2-[2-amino-5-(chloromethyl)-3-(difluoromethyl)-4-pyridinyl]acetic acid
CID 119020769
[2-(difluoromethyl)-4-methyl-3-pyridinyl]methanamine
CID 130097549
ethyl 2-[2-(difluoromethyl)-4-methyl-3-pyridinyl]acetate
CID 134673374
2-[5-chloro-2-(chloromethyl)-4-(difluoromethyl)-3-pyridinyl]acetic acid
CID 130075781

Frequently Asked Questions

What is the IUPAC name of 2-[4-(chloromethyl)-2-(difluoromethyl)-3-pyridinyl]acetic acid?
The IUPAC name of 2-[4-(chloromethyl)-2-(difluoromethyl)-3-pyridinyl]acetic acid (CID 134683944) is 2-[4-(chloromethyl)-2-(difluoromethyl)-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[4-(chloromethyl)-2-(difluoromethyl)-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[4-(chloromethyl)-2-(difluoromethyl)-3-pyridinyl]acetic acid is O=C(O)Cc1c(CCl)ccnc1C(F)F.
What is the InChIKey of 2-[4-(chloromethyl)-2-(difluoromethyl)-3-pyridinyl]acetic acid?
The InChIKey is XKJSVEKMGUJKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF2NO2/c10-4-5-1-2-13-8(9(11)12)6(5)3-7(14)15/h1-2,9H,3-4H2,(H,14,15).
What are the key properties of 2-[4-(chloromethyl)-2-(difluoromethyl)-3-pyridinyl]acetic acid?
2-[4-(chloromethyl)-2-(difluoromethyl)-3-pyridinyl]acetic acid has a molecular weight of 235.62 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(chloromethyl)-2-(difluoromethyl)-3-pyridinyl]acetic acid is sourced from PubChem (CID 134683944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).