methyl 6-(bromomethyl)-4-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-2-carboxylate

C10H6BrF6NO3 — CID 134661616

IUPACmethyl 6-(bromomethyl)-4-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-2-carboxylate
SMILESCOC(=O)c1cc(OC(F)(F)F)c(C(F)(F)F)c(CBr)n1
InChIInChI=1S/C10H6BrF6NO3/c1-20-8(19)4-2-6(21-10(15,16)17)7(9(12,13)14)5(3-11)18-4/h2H,3H2,1H3
InChIKeyLUNBXXQLIYUQMB-UHFFFAOYSA-N
MW382.05 g/mol
LogP3.68
Rot. Bonds3

About methyl 6-(bromomethyl)-4-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-2-carboxylate

methyl 6-(bromomethyl)-4-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-2-carboxylate (PubChem CID 134661616) has the molecular formula C10H6BrF6NO3 and a molecular weight of 382.05 g/mol. Its IUPAC name is methyl 6-(bromomethyl)-4-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(bromomethyl)-4-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-2-carboxylate
PubChem CID134661616
Molecular FormulaC10H6BrF6NO3
Molecular Weight382.05 g/mol
Exact Mass380.94
IUPAC Namemethyl 6-(bromomethyl)-4-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-2-carboxylate
SMILESCOC(=O)c1cc(OC(F)(F)F)c(C(F)(F)F)c(CBr)n1
InChIInChI=1S/C10H6BrF6NO3/c1-20-8(19)4-2-6(21-10(15,16)17)7(9(12,13)14)5(3-11)18-4/h2H,3H2,1H3
InChIKeyLUNBXXQLIYUQMB-UHFFFAOYSA-N
XLogP3.68
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.05
LogP ≤ 53.68
H-Bond Donors ≤ 50
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-methoxy-5-(trifluoromethoxy)pyridine-2-carboxylic acid
CID 134665153
methyl 5-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)pyridine-2-carboxylate
CID 134682597
2-(bromomethyl)-6-(trifluoromethoxy)-3-(trifluoromethyl)pyridine-4-carboxylic acid
CID 118815703
methyl 4-methoxy-6-methyl-5-(trifluoromethoxy)pyridine-2-carboxylate
CID 134679723
methyl 5-(fluoromethyl)-4-methoxy-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 134669852
2-[6-methoxy-4-(trifluoromethoxy)-3-(trifluoromethyl)-2-pyridinyl]acetic acid
CID 134669973
ethyl 2-(bromomethyl)-5-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 134668756
methyl 2-[2-(bromomethyl)-6-(difluoromethyl)-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134668956
methyl 2-[6-(bromomethyl)-2-(difluoromethyl)-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134663640
methyl 6-(fluoromethyl)-2-iodo-5-(trifluoromethoxy)pyridine-3-carboxylate
CID 134661648
methyl 3-(bromomethyl)-6-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-2-carboxylate
CID 134672507
ethyl 2-(bromomethyl)-6-iodo-5-(trifluoromethoxy)pyridine-3-carboxylate
CID 134665879

Frequently Asked Questions

What is the IUPAC name of methyl 6-(bromomethyl)-4-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-2-carboxylate?
The IUPAC name of methyl 6-(bromomethyl)-4-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-2-carboxylate (CID 134661616) is methyl 6-(bromomethyl)-4-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-(bromomethyl)-4-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-2-carboxylate?
The canonical SMILES for methyl 6-(bromomethyl)-4-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-2-carboxylate is COC(=O)c1cc(OC(F)(F)F)c(C(F)(F)F)c(CBr)n1.
What is the InChIKey of methyl 6-(bromomethyl)-4-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-2-carboxylate?
The InChIKey is LUNBXXQLIYUQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrF6NO3/c1-20-8(19)4-2-6(21-10(15,16)17)7(9(12,13)14)5(3-11)18-4/h2H,3H2,1H3.
What are the key properties of methyl 6-(bromomethyl)-4-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-2-carboxylate?
methyl 6-(bromomethyl)-4-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-2-carboxylate has a molecular weight of 382.05 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(bromomethyl)-4-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-2-carboxylate is sourced from PubChem (CID 134661616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).