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

C9H7ClF3NO2 — CID 130082399

IUPAC2-[6-(chloromethyl)-4-(difluoromethyl)-2-fluoro-3-pyridinyl]acetic acid
SMILESO=C(O)Cc1c(C(F)F)cc(CCl)nc1F
InChIInChI=1S/C9H7ClF3NO2/c10-3-4-1-5(8(11)12)6(2-7(15)16)9(13)14-4/h1,8H,2-3H2,(H,15,16)
InChIKeyZGSDUHSHUHHJPG-UHFFFAOYSA-N
MW253.61 g/mol
LogP2.52
Rot. Bonds4

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

2-[6-(chloromethyl)-4-(difluoromethyl)-2-fluoro-3-pyridinyl]acetic acid (PubChem CID 130082399) has the molecular formula C9H7ClF3NO2 and a molecular weight of 253.61 g/mol. Its IUPAC name is 2-[6-(chloromethyl)-4-(difluoromethyl)-2-fluoro-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[6-(chloromethyl)-4-(difluoromethyl)-2-fluoro-3-pyridinyl]acetic acid
PubChem CID130082399
Molecular FormulaC9H7ClF3NO2
Molecular Weight253.61 g/mol
Exact Mass253.01
IUPAC Name2-[6-(chloromethyl)-4-(difluoromethyl)-2-fluoro-3-pyridinyl]acetic acid
SMILESO=C(O)Cc1c(C(F)F)cc(CCl)nc1F
InChIInChI=1S/C9H7ClF3NO2/c10-3-4-1-5(8(11)12)6(2-7(15)16)9(13)14-4/h1,8H,2-3H2,(H,15,16)
InChIKeyZGSDUHSHUHHJPG-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': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[6-(chloromethyl)-4-(difluoromethyl)-2-iodo-3-pyridinyl]acetic acid
CID 130087649
methyl 2-[6-(chloromethyl)-4-(difluoromethyl)-2-fluoro-3-pyridinyl]acetate
CID 133103785
2-[5-(bromomethyl)-4-(difluoromethyl)-6-fluoro-2-pyridinyl]acetic acid
CID 130082063
2-[6-(chloromethyl)-5-(difluoromethyl)-3-fluoro-2-pyridinyl]acetic acid
CID 118821411
5-(chloromethyl)-4-(difluoromethyl)-6-fluoropyridine-2-carboxylic acid
CID 130082308
2-[6-(chloromethyl)-4-cyano-2-(difluoromethyl)-3-pyridinyl]acetic acid
CID 133106509
2-[2-(chloromethyl)-4-(difluoromethyl)-6-(trifluoromethyl)-3-pyridinyl]acetic acid
CID 118843963
2-[5-(difluoromethyl)-6-fluoro-2-pyridinyl]acetic acid
CID 130096523
2-[3-bromo-6-(chloromethyl)-2-(difluoromethyl)-4-pyridinyl]acetic acid
CID 130070813
2-[5-(difluoromethyl)-2,6-difluoro-3-pyridinyl]acetic acid
CID 119000090
6-(chloromethyl)-4-(difluoromethyl)-2-fluoro-3-iodopyridine
CID 130080047
2-[5-(chloromethyl)-4-(difluoromethyl)-2-fluoro-3-pyridinyl]acetic acid
CID 130082416

Frequently Asked Questions

What is the IUPAC name of 2-[6-(chloromethyl)-4-(difluoromethyl)-2-fluoro-3-pyridinyl]acetic acid?
The IUPAC name of 2-[6-(chloromethyl)-4-(difluoromethyl)-2-fluoro-3-pyridinyl]acetic acid (CID 130082399) is 2-[6-(chloromethyl)-4-(difluoromethyl)-2-fluoro-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[6-(chloromethyl)-4-(difluoromethyl)-2-fluoro-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[6-(chloromethyl)-4-(difluoromethyl)-2-fluoro-3-pyridinyl]acetic acid is O=C(O)Cc1c(C(F)F)cc(CCl)nc1F.
What is the InChIKey of 2-[6-(chloromethyl)-4-(difluoromethyl)-2-fluoro-3-pyridinyl]acetic acid?
The InChIKey is ZGSDUHSHUHHJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF3NO2/c10-3-4-1-5(8(11)12)6(2-7(15)16)9(13)14-4/h1,8H,2-3H2,(H,15,16).
What are the key properties of 2-[6-(chloromethyl)-4-(difluoromethyl)-2-fluoro-3-pyridinyl]acetic acid?
2-[6-(chloromethyl)-4-(difluoromethyl)-2-fluoro-3-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-[6-(chloromethyl)-4-(difluoromethyl)-2-fluoro-3-pyridinyl]acetic acid is sourced from PubChem (CID 130082399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).