6-(bromomethyl)-4-methoxy-5-(trifluoromethoxy)pyridine-2-carboxylic acid

C9H7BrF3NO4 — CID 134665153

IUPAC6-(bromomethyl)-4-methoxy-5-(trifluoromethoxy)pyridine-2-carboxylic acid
SMILESCOc1cc(C(=O)O)nc(CBr)c1OC(F)(F)F
InChIInChI=1S/C9H7BrF3NO4/c1-17-6-2-4(8(15)16)14-5(3-10)7(6)18-9(11,12)13/h2H,3H2,1H3,(H,15,16)
InChIKeyVCTWCZZJNUXYNA-UHFFFAOYSA-N
MW330.06 g/mol
LogP2.58
Rot. Bonds4

About 6-(bromomethyl)-4-methoxy-5-(trifluoromethoxy)pyridine-2-carboxylic acid

6-(bromomethyl)-4-methoxy-5-(trifluoromethoxy)pyridine-2-carboxylic acid (PubChem CID 134665153) has the molecular formula C9H7BrF3NO4 and a molecular weight of 330.06 g/mol. Its IUPAC name is 6-(bromomethyl)-4-methoxy-5-(trifluoromethoxy)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-(bromomethyl)-4-methoxy-5-(trifluoromethoxy)pyridine-2-carboxylic acid
PubChem CID134665153
Molecular FormulaC9H7BrF3NO4
Molecular Weight330.06 g/mol
Exact Mass328.95
IUPAC Name6-(bromomethyl)-4-methoxy-5-(trifluoromethoxy)pyridine-2-carboxylic acid
SMILESCOc1cc(C(=O)O)nc(CBr)c1OC(F)(F)F
InChIInChI=1S/C9H7BrF3NO4/c1-17-6-2-4(8(15)16)14-5(3-10)7(6)18-9(11,12)13/h2H,3H2,1H3,(H,15,16)
InChIKeyVCTWCZZJNUXYNA-UHFFFAOYSA-N
XLogP2.58
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.06
LogP ≤ 52.58
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

6-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)pyridine-2-carboxylic acid
CID 134665188
methyl 6-(bromomethyl)-4-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-2-carboxylate
CID 134661616
2-(bromomethyl)-6-iodo-3-methoxy-4-(trifluoromethoxy)pyridine
CID 118826924
5-(fluoromethyl)-6-methoxy-4-(trifluoromethoxy)pyridine-2-carboxylic acid
CID 134681650
methyl 4-methoxy-6-methyl-5-(trifluoromethoxy)pyridine-2-carboxylate
CID 134679723
ethyl 4-methoxy-6-methyl-5-(trifluoromethoxy)pyridine-2-carboxylate
CID 134663138
[4-methoxy-3-(trifluoromethoxy)-6-(trifluoromethyl)-2-pyridinyl]methanol
CID 134668178
ethyl 4-methoxy-5-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-2-carboxylate
CID 134662339
2-[6-(bromomethyl)-5-methoxy-4-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 134682332
ethyl 2-[6-iodo-4-methoxy-3-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134661495
ethyl 2-(bromomethyl)-5-methoxy-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134663020
2-(bromomethyl)-5-methoxy-3-methyl-4-(trifluoromethoxy)pyridine
CID 130113320

Frequently Asked Questions

What is the IUPAC name of 6-(bromomethyl)-4-methoxy-5-(trifluoromethoxy)pyridine-2-carboxylic acid?
The IUPAC name of 6-(bromomethyl)-4-methoxy-5-(trifluoromethoxy)pyridine-2-carboxylic acid (CID 134665153) is 6-(bromomethyl)-4-methoxy-5-(trifluoromethoxy)pyridine-2-carboxylic acid.
What is the SMILES notation for 6-(bromomethyl)-4-methoxy-5-(trifluoromethoxy)pyridine-2-carboxylic acid?
The canonical SMILES for 6-(bromomethyl)-4-methoxy-5-(trifluoromethoxy)pyridine-2-carboxylic acid is COc1cc(C(=O)O)nc(CBr)c1OC(F)(F)F.
What is the InChIKey of 6-(bromomethyl)-4-methoxy-5-(trifluoromethoxy)pyridine-2-carboxylic acid?
The InChIKey is VCTWCZZJNUXYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF3NO4/c1-17-6-2-4(8(15)16)14-5(3-10)7(6)18-9(11,12)13/h2H,3H2,1H3,(H,15,16).
What are the key properties of 6-(bromomethyl)-4-methoxy-5-(trifluoromethoxy)pyridine-2-carboxylic acid?
6-(bromomethyl)-4-methoxy-5-(trifluoromethoxy)pyridine-2-carboxylic acid has a molecular weight of 330.06 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(bromomethyl)-4-methoxy-5-(trifluoromethoxy)pyridine-2-carboxylic acid is sourced from PubChem (CID 134665153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).