2-[3-(chloromethyl)-2-(difluoromethyl)-5-fluoro-4-pyridinyl]acetic acid

C9H7ClF3NO2 — CID 130082407

IUPAC2-[3-(chloromethyl)-2-(difluoromethyl)-5-fluoro-4-pyridinyl]acetic acid
SMILESO=C(O)Cc1c(F)cnc(C(F)F)c1CCl
InChIInChI=1S/C9H7ClF3NO2/c10-2-5-4(1-7(15)16)6(11)3-14-8(5)9(12)13/h3,9H,1-2H2,(H,15,16)
InChIKeyVJCNVMLCGCSFFK-UHFFFAOYSA-N
MW253.61 g/mol
LogP2.52
Rot. Bonds4

About 2-[3-(chloromethyl)-2-(difluoromethyl)-5-fluoro-4-pyridinyl]acetic acid

2-[3-(chloromethyl)-2-(difluoromethyl)-5-fluoro-4-pyridinyl]acetic acid (PubChem CID 130082407) has the molecular formula C9H7ClF3NO2 and a molecular weight of 253.61 g/mol. Its IUPAC name is 2-[3-(chloromethyl)-2-(difluoromethyl)-5-fluoro-4-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[3-(chloromethyl)-2-(difluoromethyl)-5-fluoro-4-pyridinyl]acetic acid
PubChem CID130082407
Molecular FormulaC9H7ClF3NO2
Molecular Weight253.61 g/mol
Exact Mass253.01
IUPAC Name2-[3-(chloromethyl)-2-(difluoromethyl)-5-fluoro-4-pyridinyl]acetic acid
SMILESO=C(O)Cc1c(F)cnc(C(F)F)c1CCl
InChIInChI=1S/C9H7ClF3NO2/c10-2-5-4(1-7(15)16)6(11)3-14-8(5)9(12)13/h3,9H,1-2H2,(H,15,16)
InChIKeyVJCNVMLCGCSFFK-UHFFFAOYSA-N
XLogP2.52
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.61
LogP ≤ 52.52
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-[5-amino-3-(chloromethyl)-2-(difluoromethyl)-4-pyridinyl]acetic acid
CID 130107704
[4-(chloromethyl)-2-(difluoromethyl)-5-fluoro-3-pyridinyl]methanol
CID 130082230
ethyl 2-[4-(chloromethyl)-2-(difluoromethyl)-5-fluoro-3-pyridinyl]acetate
CID 133104227
2-[4-(chloromethyl)-2-(difluoromethyl)-3-pyridinyl]acetic acid
CID 134683944
4-(chloromethyl)-2-(difluoromethyl)-5-fluoro-3-(trifluoromethyl)pyridine
CID 130082133
3-(chloromethyl)-2-(difluoromethyl)-5-iodopyridine-4-carboxylic acid
CID 130087556
2-[2-(difluoromethyl)-4-fluoro-5-(trifluoromethyl)-3-pyridinyl]acetic acid
CID 118854183
2-[5-(chloromethyl)-4-(difluoromethyl)-2-fluoro-3-pyridinyl]acetic acid
CID 130082416
2-[4-amino-2-(difluoromethyl)-5-hydroxy-3-pyridinyl]acetic acid
CID 118829164
2-[5-bromo-3-chloro-2-(difluoromethyl)-4-pyridinyl]acetic acid
CID 130108376
4-(chloromethyl)-6-(difluoromethyl)-5-hydroxypyridine-3-carboxylic acid
CID 130085250
2-[5-bromo-4-(bromomethyl)-2-(difluoromethyl)-3-pyridinyl]acetic acid
CID 130070464

Frequently Asked Questions

What is the IUPAC name of 2-[3-(chloromethyl)-2-(difluoromethyl)-5-fluoro-4-pyridinyl]acetic acid?
The IUPAC name of 2-[3-(chloromethyl)-2-(difluoromethyl)-5-fluoro-4-pyridinyl]acetic acid (CID 130082407) is 2-[3-(chloromethyl)-2-(difluoromethyl)-5-fluoro-4-pyridinyl]acetic acid.
What is the SMILES notation for 2-[3-(chloromethyl)-2-(difluoromethyl)-5-fluoro-4-pyridinyl]acetic acid?
The canonical SMILES for 2-[3-(chloromethyl)-2-(difluoromethyl)-5-fluoro-4-pyridinyl]acetic acid is O=C(O)Cc1c(F)cnc(C(F)F)c1CCl.
What is the InChIKey of 2-[3-(chloromethyl)-2-(difluoromethyl)-5-fluoro-4-pyridinyl]acetic acid?
The InChIKey is VJCNVMLCGCSFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF3NO2/c10-2-5-4(1-7(15)16)6(11)3-14-8(5)9(12)13/h3,9H,1-2H2,(H,15,16).
What are the key properties of 2-[3-(chloromethyl)-2-(difluoromethyl)-5-fluoro-4-pyridinyl]acetic acid?
2-[3-(chloromethyl)-2-(difluoromethyl)-5-fluoro-4-pyridinyl]acetic acid has a molecular weight of 253.61 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(chloromethyl)-2-(difluoromethyl)-5-fluoro-4-pyridinyl]acetic acid is sourced from PubChem (CID 130082407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).