2-[6-(bromomethyl)-5-methoxy-4-(trifluoromethoxy)-3-pyridinyl]acetic acid

C10H9BrF3NO4 — CID 134682332

IUPAC2-[6-(bromomethyl)-5-methoxy-4-(trifluoromethoxy)-3-pyridinyl]acetic acid
SMILESCOc1c(CBr)ncc(CC(=O)O)c1OC(F)(F)F
InChIInChI=1S/C10H9BrF3NO4/c1-18-9-6(3-11)15-4-5(2-7(16)17)8(9)19-10(12,13)14/h4H,2-3H2,1H3,(H,16,17)
InChIKeyHDISDOKMKKFXEY-UHFFFAOYSA-N
MW344.08 g/mol
LogP2.51
Rot. Bonds5

About 2-[6-(bromomethyl)-5-methoxy-4-(trifluoromethoxy)-3-pyridinyl]acetic acid

2-[6-(bromomethyl)-5-methoxy-4-(trifluoromethoxy)-3-pyridinyl]acetic acid (PubChem CID 134682332) has the molecular formula C10H9BrF3NO4 and a molecular weight of 344.08 g/mol. Its IUPAC name is 2-[6-(bromomethyl)-5-methoxy-4-(trifluoromethoxy)-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[6-(bromomethyl)-5-methoxy-4-(trifluoromethoxy)-3-pyridinyl]acetic acid
PubChem CID134682332
Molecular FormulaC10H9BrF3NO4
Molecular Weight344.08 g/mol
Exact Mass342.97
IUPAC Name2-[6-(bromomethyl)-5-methoxy-4-(trifluoromethoxy)-3-pyridinyl]acetic acid
SMILESCOc1c(CBr)ncc(CC(=O)O)c1OC(F)(F)F
InChIInChI=1S/C10H9BrF3NO4/c1-18-9-6(3-11)15-4-5(2-7(16)17)8(9)19-10(12,13)14/h4H,2-3H2,1H3,(H,16,17)
InChIKeyHDISDOKMKKFXEY-UHFFFAOYSA-N
XLogP2.51
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.08
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[6-(aminomethyl)-5-methoxy-4-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134660470
methyl 2-[2-(bromomethyl)-3-methoxy-5-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134669365
2-(bromomethyl)-4-methoxy-3-(trifluoromethoxy)-5-(trifluoromethyl)pyridine
CID 134670134
2-[5-(bromomethyl)-4-(trifluoromethoxy)-6-(trifluoromethyl)-3-pyridinyl]acetic acid
CID 134663717
methyl 2-[6-(fluoromethyl)-4-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134677069
2-[4-(bromomethyl)-5-hydroxy-3-(trifluoromethoxy)-2-pyridinyl]acetic acid
CID 134660623
2-(bromomethyl)-5-(difluoromethyl)-3-(trifluoromethoxy)pyridine-4-carboxylic acid
CID 118827001
methyl 6-(bromomethyl)-5-fluoro-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134679388
methyl 2-[5-(bromomethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)-2-pyridinyl]acetate
CID 134682906
2-[2-(aminomethyl)-5-methoxy-3-(trifluoromethoxy)-4-pyridinyl]acetic acid
CID 118820147
ethyl 2-[6-(fluoromethyl)-4-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134662012
methyl 2-[4-(bromomethyl)-6-fluoro-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134665316

Frequently Asked Questions

What is the IUPAC name of 2-[6-(bromomethyl)-5-methoxy-4-(trifluoromethoxy)-3-pyridinyl]acetic acid?
The IUPAC name of 2-[6-(bromomethyl)-5-methoxy-4-(trifluoromethoxy)-3-pyridinyl]acetic acid (CID 134682332) is 2-[6-(bromomethyl)-5-methoxy-4-(trifluoromethoxy)-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[6-(bromomethyl)-5-methoxy-4-(trifluoromethoxy)-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[6-(bromomethyl)-5-methoxy-4-(trifluoromethoxy)-3-pyridinyl]acetic acid is COc1c(CBr)ncc(CC(=O)O)c1OC(F)(F)F.
What is the InChIKey of 2-[6-(bromomethyl)-5-methoxy-4-(trifluoromethoxy)-3-pyridinyl]acetic acid?
The InChIKey is HDISDOKMKKFXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF3NO4/c1-18-9-6(3-11)15-4-5(2-7(16)17)8(9)19-10(12,13)14/h4H,2-3H2,1H3,(H,16,17).
What are the key properties of 2-[6-(bromomethyl)-5-methoxy-4-(trifluoromethoxy)-3-pyridinyl]acetic acid?
2-[6-(bromomethyl)-5-methoxy-4-(trifluoromethoxy)-3-pyridinyl]acetic acid has a molecular weight of 344.08 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(bromomethyl)-5-methoxy-4-(trifluoromethoxy)-3-pyridinyl]acetic acid is sourced from PubChem (CID 134682332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).