2-[4-(bromomethyl)-3-chloro-6-(difluoromethyl)-2-pyridinyl]acetic acid

C9H7BrClF2NO2 — CID 130075453

IUPAC2-[4-(bromomethyl)-3-chloro-6-(difluoromethyl)-2-pyridinyl]acetic acid
SMILESO=C(O)Cc1nc(C(F)F)cc(CBr)c1Cl
InChIInChI=1S/C9H7BrClF2NO2/c10-3-4-1-6(9(12)13)14-5(8(4)11)2-7(15)16/h1,9H,2-3H2,(H,15,16)
InChIKeyWVFPFBZKDHXNBN-UHFFFAOYSA-N
MW314.51 g/mol
LogP3.19
Rot. Bonds4

About 2-[4-(bromomethyl)-3-chloro-6-(difluoromethyl)-2-pyridinyl]acetic acid

2-[4-(bromomethyl)-3-chloro-6-(difluoromethyl)-2-pyridinyl]acetic acid (PubChem CID 130075453) has the molecular formula C9H7BrClF2NO2 and a molecular weight of 314.51 g/mol. Its IUPAC name is 2-[4-(bromomethyl)-3-chloro-6-(difluoromethyl)-2-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[4-(bromomethyl)-3-chloro-6-(difluoromethyl)-2-pyridinyl]acetic acid
PubChem CID130075453
Molecular FormulaC9H7BrClF2NO2
Molecular Weight314.51 g/mol
Exact Mass312.93
IUPAC Name2-[4-(bromomethyl)-3-chloro-6-(difluoromethyl)-2-pyridinyl]acetic acid
SMILESO=C(O)Cc1nc(C(F)F)cc(CBr)c1Cl
InChIInChI=1S/C9H7BrClF2NO2/c10-3-4-1-6(9(12)13)14-5(8(4)11)2-7(15)16/h1,9H,2-3H2,(H,15,16)
InChIKeyWVFPFBZKDHXNBN-UHFFFAOYSA-N
XLogP3.19
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 ≤ 53.19
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-(chloromethyl)-6-(difluoromethyl)-3-methyl-2-pyridinyl]acetic acid
CID 130090627
2-[4-bromo-2-(bromomethyl)-6-(difluoromethyl)-3-pyridinyl]acetic acid
CID 130070474
ethyl 2-[2-(bromomethyl)-3-chloro-6-(difluoromethyl)-4-pyridinyl]acetate
CID 134674555
2-[6-(bromomethyl)-3-chloro-5-(difluoromethyl)-2-pyridinyl]acetic acid
CID 118849600
2-(bromomethyl)-4-chloro-6-(difluoromethyl)pyridine-3-carboxylic acid
CID 118832704
2-[3,4-diamino-6-(difluoromethyl)-2-pyridinyl]acetic acid
CID 134684321
2-[3-(bromomethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetic acid
CID 134673140
2-[3-(bromomethyl)-6-(difluoromethyl)-5-hydroxy-2-pyridinyl]acetic acid
CID 130085033
2-[2-(bromomethyl)-6-(difluoromethyl)-4-pyridinyl]acetic acid
CID 118855110
2-[3-(chloromethyl)-6-(difluoromethyl)-4-methyl-2-pyridinyl]acetic acid
CID 130090638
2-[2-(bromomethyl)-6-chloro-3-(difluoromethyl)-4-pyridinyl]acetic acid
CID 118843847
2-[4-bromo-3-cyano-6-(difluoromethyl)-2-pyridinyl]acetic acid
CID 118838596

Frequently Asked Questions

What is the IUPAC name of 2-[4-(bromomethyl)-3-chloro-6-(difluoromethyl)-2-pyridinyl]acetic acid?
The IUPAC name of 2-[4-(bromomethyl)-3-chloro-6-(difluoromethyl)-2-pyridinyl]acetic acid (CID 130075453) is 2-[4-(bromomethyl)-3-chloro-6-(difluoromethyl)-2-pyridinyl]acetic acid.
What is the SMILES notation for 2-[4-(bromomethyl)-3-chloro-6-(difluoromethyl)-2-pyridinyl]acetic acid?
The canonical SMILES for 2-[4-(bromomethyl)-3-chloro-6-(difluoromethyl)-2-pyridinyl]acetic acid is O=C(O)Cc1nc(C(F)F)cc(CBr)c1Cl.
What is the InChIKey of 2-[4-(bromomethyl)-3-chloro-6-(difluoromethyl)-2-pyridinyl]acetic acid?
The InChIKey is WVFPFBZKDHXNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClF2NO2/c10-3-4-1-6(9(12)13)14-5(8(4)11)2-7(15)16/h1,9H,2-3H2,(H,15,16).
What are the key properties of 2-[4-(bromomethyl)-3-chloro-6-(difluoromethyl)-2-pyridinyl]acetic acid?
2-[4-(bromomethyl)-3-chloro-6-(difluoromethyl)-2-pyridinyl]acetic acid has a molecular weight of 314.51 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(bromomethyl)-3-chloro-6-(difluoromethyl)-2-pyridinyl]acetic acid is sourced from PubChem (CID 130075453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).