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

C9H7BrClF2NO2 — CID 130070813

IUPAC2-[3-bromo-6-(chloromethyl)-2-(difluoromethyl)-4-pyridinyl]acetic acid
SMILESO=C(O)Cc1cc(CCl)nc(C(F)F)c1Br
InChIInChI=1S/C9H7BrClF2NO2/c10-7-4(2-6(15)16)1-5(3-11)14-8(7)9(12)13/h1,9H,2-3H2,(H,15,16)
InChIKeyLVDIPLMFBRMVTH-UHFFFAOYSA-N
MW314.51 g/mol
LogP3.15
Rot. Bonds4

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

2-[3-bromo-6-(chloromethyl)-2-(difluoromethyl)-4-pyridinyl]acetic acid (PubChem CID 130070813) has the molecular formula C9H7BrClF2NO2 and a molecular weight of 314.51 g/mol. Its IUPAC name is 2-[3-bromo-6-(chloromethyl)-2-(difluoromethyl)-4-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[3-bromo-6-(chloromethyl)-2-(difluoromethyl)-4-pyridinyl]acetic acid
PubChem CID130070813
Molecular FormulaC9H7BrClF2NO2
Molecular Weight314.51 g/mol
Exact Mass312.93
IUPAC Name2-[3-bromo-6-(chloromethyl)-2-(difluoromethyl)-4-pyridinyl]acetic acid
SMILESO=C(O)Cc1cc(CCl)nc(C(F)F)c1Br
InChIInChI=1S/C9H7BrClF2NO2/c10-7-4(2-6(15)16)1-5(3-11)14-8(7)9(12)13/h1,9H,2-3H2,(H,15,16)
InChIKeyLVDIPLMFBRMVTH-UHFFFAOYSA-N
XLogP3.15
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.51
LogP ≤ 53.15
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-bromo-4-(bromomethyl)-6-(difluoromethyl)-2-pyridinyl]acetic acid
CID 130070460
2-[6-(chloromethyl)-2-(difluoromethyl)-3-(trifluoromethoxy)-4-pyridinyl]acetic acid
CID 134671824
3-bromo-6-(chloromethyl)-2-(difluoromethyl)-4-iodopyridine
CID 130068320
ethyl 2-[5-bromo-4-(chloromethyl)-6-(difluoromethyl)-2-pyridinyl]acetate
CID 134686113
2-[6-(chloromethyl)-4-cyano-2-(difluoromethyl)-3-pyridinyl]acetic acid
CID 133106509
6-(chloromethyl)-2-(difluoromethyl)-3-hydroxypyridine-4-carboxylic acid
CID 130085231
2-[6-(chloromethyl)-4-(difluoromethyl)-2-fluoro-3-pyridinyl]acetic acid
CID 130082399
2-[6-(chloromethyl)-5-(difluoromethyl)-3-fluoro-2-pyridinyl]acetic acid
CID 118821411
2-[6-(chloromethyl)-2-(difluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 134670663
[3-chloro-6-(chloromethyl)-2-(difluoromethyl)-4-pyridinyl]methanol
CID 130075594
2-[6-(bromomethyl)-2-(difluoromethyl)-3-fluoro-4-pyridinyl]acetic acid
CID 130082055
2-[4-bromo-6-(difluoromethyl)-5-hydroxy-2-pyridinyl]acetic acid
CID 118800091

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-6-(chloromethyl)-2-(difluoromethyl)-4-pyridinyl]acetic acid?
The IUPAC name of 2-[3-bromo-6-(chloromethyl)-2-(difluoromethyl)-4-pyridinyl]acetic acid (CID 130070813) is 2-[3-bromo-6-(chloromethyl)-2-(difluoromethyl)-4-pyridinyl]acetic acid.
What is the SMILES notation for 2-[3-bromo-6-(chloromethyl)-2-(difluoromethyl)-4-pyridinyl]acetic acid?
The canonical SMILES for 2-[3-bromo-6-(chloromethyl)-2-(difluoromethyl)-4-pyridinyl]acetic acid is O=C(O)Cc1cc(CCl)nc(C(F)F)c1Br.
What is the InChIKey of 2-[3-bromo-6-(chloromethyl)-2-(difluoromethyl)-4-pyridinyl]acetic acid?
The InChIKey is LVDIPLMFBRMVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClF2NO2/c10-7-4(2-6(15)16)1-5(3-11)14-8(7)9(12)13/h1,9H,2-3H2,(H,15,16).
What are the key properties of 2-[3-bromo-6-(chloromethyl)-2-(difluoromethyl)-4-pyridinyl]acetic acid?
2-[3-bromo-6-(chloromethyl)-2-(difluoromethyl)-4-pyridinyl]acetic acid has a molecular weight of 314.51 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-6-(chloromethyl)-2-(difluoromethyl)-4-pyridinyl]acetic acid is sourced from PubChem (CID 130070813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).