2-[4-(bromomethyl)-6-cyano-5-(difluoromethyl)-3-pyridinyl]acetic acid

C10H7BrF2N2O2 — CID 133106774

IUPAC2-[4-(bromomethyl)-6-cyano-5-(difluoromethyl)-3-pyridinyl]acetic acid
SMILESN#Cc1ncc(CC(=O)O)c(CBr)c1C(F)F
InChIInChI=1S/C10H7BrF2N2O2/c11-2-6-5(1-8(16)17)4-15-7(3-14)9(6)10(12)13/h4,10H,1-2H2,(H,16,17)
InChIKeyZRCIZIJHXOGZFX-UHFFFAOYSA-N
MW305.08 g/mol
LogP2.41
Rot. Bonds4

About 2-[4-(bromomethyl)-6-cyano-5-(difluoromethyl)-3-pyridinyl]acetic acid

2-[4-(bromomethyl)-6-cyano-5-(difluoromethyl)-3-pyridinyl]acetic acid (PubChem CID 133106774) has the molecular formula C10H7BrF2N2O2 and a molecular weight of 305.08 g/mol. Its IUPAC name is 2-[4-(bromomethyl)-6-cyano-5-(difluoromethyl)-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[4-(bromomethyl)-6-cyano-5-(difluoromethyl)-3-pyridinyl]acetic acid
PubChem CID133106774
Molecular FormulaC10H7BrF2N2O2
Molecular Weight305.08 g/mol
Exact Mass303.97
IUPAC Name2-[4-(bromomethyl)-6-cyano-5-(difluoromethyl)-3-pyridinyl]acetic acid
SMILESN#Cc1ncc(CC(=O)O)c(CBr)c1C(F)F
InChIInChI=1S/C10H7BrF2N2O2/c11-2-6-5(1-8(16)17)4-15-7(3-14)9(6)10(12)13/h4,10H,1-2H2,(H,16,17)
InChIKeyZRCIZIJHXOGZFX-UHFFFAOYSA-N
XLogP2.41
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.08
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(chloromethyl)-6-cyano-5-(difluoromethyl)-3-pyridinyl]acetic acid
CID 118807262
2-[4-amino-6-cyano-5-(difluoromethyl)-3-pyridinyl]acetic acid
CID 118840121
5-(bromomethyl)-6-cyano-4-(difluoromethyl)pyridine-3-carboxylic acid
CID 130079002
2-[6-cyano-5-(difluoromethyl)-4-(trifluoromethyl)-3-pyridinyl]acetic acid
CID 133106191
5-(bromomethyl)-4-(cyanomethyl)-3-(difluoromethyl)pyridine-2-carbonitrile
CID 130078881
2-[6-cyano-5-(difluoromethyl)-4-methoxy-3-pyridinyl]acetic acid
CID 134664652
2-[2-cyano-4-(difluoromethyl)-5-methyl-3-pyridinyl]acetic acid
CID 130078441
2-[4-(bromomethyl)-5-(difluoromethyl)-6-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 134663634
ethyl 2-[4-(chloromethyl)-6-cyano-5-(difluoromethyl)-3-pyridinyl]acetate
CID 133106920
methyl 2-[4-bromo-6-cyano-5-(difluoromethyl)-3-pyridinyl]acetate
CID 134685267
methyl 2-[2-cyano-3-(difluoromethyl)-5-hydroxy-4-pyridinyl]acetate
CID 134672356
2-[3-(bromomethyl)-4-(difluoromethyl)-5-hydroxy-2-pyridinyl]acetic acid
CID 130085015

Frequently Asked Questions

What is the IUPAC name of 2-[4-(bromomethyl)-6-cyano-5-(difluoromethyl)-3-pyridinyl]acetic acid?
The IUPAC name of 2-[4-(bromomethyl)-6-cyano-5-(difluoromethyl)-3-pyridinyl]acetic acid (CID 133106774) is 2-[4-(bromomethyl)-6-cyano-5-(difluoromethyl)-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[4-(bromomethyl)-6-cyano-5-(difluoromethyl)-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[4-(bromomethyl)-6-cyano-5-(difluoromethyl)-3-pyridinyl]acetic acid is N#Cc1ncc(CC(=O)O)c(CBr)c1C(F)F.
What is the InChIKey of 2-[4-(bromomethyl)-6-cyano-5-(difluoromethyl)-3-pyridinyl]acetic acid?
The InChIKey is ZRCIZIJHXOGZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrF2N2O2/c11-2-6-5(1-8(16)17)4-15-7(3-14)9(6)10(12)13/h4,10H,1-2H2,(H,16,17).
What are the key properties of 2-[4-(bromomethyl)-6-cyano-5-(difluoromethyl)-3-pyridinyl]acetic acid?
2-[4-(bromomethyl)-6-cyano-5-(difluoromethyl)-3-pyridinyl]acetic acid has a molecular weight of 305.08 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(bromomethyl)-6-cyano-5-(difluoromethyl)-3-pyridinyl]acetic acid is sourced from PubChem (CID 133106774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).