methyl 4-(bromomethyl)-3-hydroxy-6-(trifluoromethoxy)pyridine-2-carboxylate

C9H7BrF3NO4 — CID 134678483

IUPACmethyl 4-(bromomethyl)-3-hydroxy-6-(trifluoromethoxy)pyridine-2-carboxylate
SMILESCOC(=O)c1nc(OC(F)(F)F)cc(CBr)c1O
InChIInChI=1S/C9H7BrF3NO4/c1-17-8(16)6-7(15)4(3-10)2-5(14-6)18-9(11,12)13/h2,15H,3H2,1H3
InChIKeyZGRAPOIHFZAGEC-UHFFFAOYSA-N
MW330.06 g/mol
LogP2.37
Rot. Bonds3

About methyl 4-(bromomethyl)-3-hydroxy-6-(trifluoromethoxy)pyridine-2-carboxylate

methyl 4-(bromomethyl)-3-hydroxy-6-(trifluoromethoxy)pyridine-2-carboxylate (PubChem CID 134678483) has the molecular formula C9H7BrF3NO4 and a molecular weight of 330.06 g/mol. Its IUPAC name is methyl 4-(bromomethyl)-3-hydroxy-6-(trifluoromethoxy)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(bromomethyl)-3-hydroxy-6-(trifluoromethoxy)pyridine-2-carboxylate
PubChem CID134678483
Molecular FormulaC9H7BrF3NO4
Molecular Weight330.06 g/mol
Exact Mass328.95
IUPAC Namemethyl 4-(bromomethyl)-3-hydroxy-6-(trifluoromethoxy)pyridine-2-carboxylate
SMILESCOC(=O)c1nc(OC(F)(F)F)cc(CBr)c1O
InChIInChI=1S/C9H7BrF3NO4/c1-17-8(16)6-7(15)4(3-10)2-5(14-6)18-9(11,12)13/h2,15H,3H2,1H3
InChIKeyZGRAPOIHFZAGEC-UHFFFAOYSA-N
XLogP2.37
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.06
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(aminomethyl)-3-hydroxy-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 134665509
methyl 4-(chloromethyl)-3-methoxy-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 134668325
methyl 4-(bromomethyl)-6-(difluoromethyl)-3-hydroxypyridine-2-carboxylate
CID 130084975
methyl 4-(aminomethyl)-6-(trifluoromethoxy)-3-(trifluoromethyl)pyridine-2-carboxylate
CID 134672737
methyl 3-(bromomethyl)-6-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-2-carboxylate
CID 134672507
methyl 5-(bromomethyl)-4-iodo-3-(trifluoromethoxy)pyridine-2-carboxylate
CID 134679850
methyl 5-(bromomethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-2-carboxylate
CID 134663702
[4-(bromomethyl)-6-(trifluoromethoxy)-3-(trifluoromethyl)-2-pyridinyl]methanol
CID 134668935
ethyl 4-(difluoromethyl)-3-hydroxy-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 134660628
methyl 5-(bromomethyl)-6-(difluoromethyl)-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 134663610
2-[4-(bromomethyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)-3-pyridinyl]acetic acid
CID 134671599
methyl 6-methoxy-3-methyl-4-(trifluoromethoxy)pyridine-2-carboxylate
CID 134666359

Frequently Asked Questions

What is the IUPAC name of methyl 4-(bromomethyl)-3-hydroxy-6-(trifluoromethoxy)pyridine-2-carboxylate?
The IUPAC name of methyl 4-(bromomethyl)-3-hydroxy-6-(trifluoromethoxy)pyridine-2-carboxylate (CID 134678483) is methyl 4-(bromomethyl)-3-hydroxy-6-(trifluoromethoxy)pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-(bromomethyl)-3-hydroxy-6-(trifluoromethoxy)pyridine-2-carboxylate?
The canonical SMILES for methyl 4-(bromomethyl)-3-hydroxy-6-(trifluoromethoxy)pyridine-2-carboxylate is COC(=O)c1nc(OC(F)(F)F)cc(CBr)c1O.
What is the InChIKey of methyl 4-(bromomethyl)-3-hydroxy-6-(trifluoromethoxy)pyridine-2-carboxylate?
The InChIKey is ZGRAPOIHFZAGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF3NO4/c1-17-8(16)6-7(15)4(3-10)2-5(14-6)18-9(11,12)13/h2,15H,3H2,1H3.
What are the key properties of methyl 4-(bromomethyl)-3-hydroxy-6-(trifluoromethoxy)pyridine-2-carboxylate?
methyl 4-(bromomethyl)-3-hydroxy-6-(trifluoromethoxy)pyridine-2-carboxylate has a molecular weight of 330.06 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(bromomethyl)-3-hydroxy-6-(trifluoromethoxy)pyridine-2-carboxylate is sourced from PubChem (CID 134678483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).