methyl 3-(bromomethyl)-6-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-2-carboxylate

C10H6BrF6NO3 — CID 134672507

IUPACmethyl 3-(bromomethyl)-6-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-2-carboxylate
SMILESCOC(=O)c1nc(OC(F)(F)F)c(C(F)(F)F)cc1CBr
InChIInChI=1S/C10H6BrF6NO3/c1-20-8(19)6-4(3-11)2-5(9(12,13)14)7(18-6)21-10(15,16)17/h2H,3H2,1H3
InChIKeyHHKMSMWKGQLKRV-UHFFFAOYSA-N
MW382.05 g/mol
LogP3.68
Rot. Bonds3

About methyl 3-(bromomethyl)-6-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-2-carboxylate

methyl 3-(bromomethyl)-6-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-2-carboxylate (PubChem CID 134672507) has the molecular formula C10H6BrF6NO3 and a molecular weight of 382.05 g/mol. Its IUPAC name is methyl 3-(bromomethyl)-6-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(bromomethyl)-6-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-2-carboxylate
PubChem CID134672507
Molecular FormulaC10H6BrF6NO3
Molecular Weight382.05 g/mol
Exact Mass380.94
IUPAC Namemethyl 3-(bromomethyl)-6-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-2-carboxylate
SMILESCOC(=O)c1nc(OC(F)(F)F)c(C(F)(F)F)cc1CBr
InChIInChI=1S/C10H6BrF6NO3/c1-20-8(19)6-4(3-11)2-5(9(12,13)14)7(18-6)21-10(15,16)17/h2H,3H2,1H3
InChIKeyHHKMSMWKGQLKRV-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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Frequently Asked Questions

What is the IUPAC name of methyl 3-(bromomethyl)-6-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-2-carboxylate?
The IUPAC name of methyl 3-(bromomethyl)-6-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-2-carboxylate (CID 134672507) is methyl 3-(bromomethyl)-6-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-(bromomethyl)-6-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-2-carboxylate?
The canonical SMILES for methyl 3-(bromomethyl)-6-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-2-carboxylate is COC(=O)c1nc(OC(F)(F)F)c(C(F)(F)F)cc1CBr.
What is the InChIKey of methyl 3-(bromomethyl)-6-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-2-carboxylate?
The InChIKey is HHKMSMWKGQLKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrF6NO3/c1-20-8(19)6-4(3-11)2-5(9(12,13)14)7(18-6)21-10(15,16)17/h2H,3H2,1H3.
What are the key properties of methyl 3-(bromomethyl)-6-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-2-carboxylate?
methyl 3-(bromomethyl)-6-(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 3-(bromomethyl)-6-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-2-carboxylate is sourced from PubChem (CID 134672507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).