methyl 2-(bromomethyl)-4-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-3-carboxylate

C10H6BrF6NO3 — CID 134659469

IUPACmethyl 2-(bromomethyl)-4-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1c(CBr)ncc(C(F)(F)F)c1OC(F)(F)F
InChIInChI=1S/C10H6BrF6NO3/c1-20-8(19)6-5(2-11)18-3-4(9(12,13)14)7(6)21-10(15,16)17/h3H,2H2,1H3
InChIKeyIXGHYTAICREVAT-UHFFFAOYSA-N
MW382.05 g/mol
LogP3.68
Rot. Bonds3

About methyl 2-(bromomethyl)-4-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-3-carboxylate

methyl 2-(bromomethyl)-4-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 134659469) has the molecular formula C10H6BrF6NO3 and a molecular weight of 382.05 g/mol. Its IUPAC name is methyl 2-(bromomethyl)-4-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(bromomethyl)-4-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID134659469
Molecular FormulaC10H6BrF6NO3
Molecular Weight382.05 g/mol
Exact Mass380.94
IUPAC Namemethyl 2-(bromomethyl)-4-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1c(CBr)ncc(C(F)(F)F)c1OC(F)(F)F
InChIInChI=1S/C10H6BrF6NO3/c1-20-8(19)6-5(2-11)18-3-4(9(12,13)14)7(6)21-10(15,16)17/h3H,2H2,1H3
InChIKeyIXGHYTAICREVAT-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

methyl 6-(bromomethyl)-5-fluoro-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134679388
2-(bromomethyl)-4-methoxy-3-(trifluoromethoxy)-5-(trifluoromethyl)pyridine
CID 134670134
ethyl 2-(bromomethyl)-5-methoxy-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134663020
methyl 2-(aminomethyl)-5-(difluoromethyl)-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134661378
[4-methoxy-3-(trifluoromethoxy)-5-(trifluoromethyl)-2-pyridinyl]methanol
CID 134669917
methyl 5-methoxy-4-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 134668443
2-(bromomethyl)-3-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-4-carbaldehyde
CID 134676064
methyl 2-(chloromethyl)-5-iodo-3-(trifluoromethoxy)pyridine-4-carboxylate
CID 134660298
methyl 5-(bromomethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-2-carboxylate
CID 134663702
methyl 6-(chloromethyl)-5-iodo-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134667015
methyl 6-(bromomethyl)-2-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-3-carboxylate
CID 134659274
2-[6-(bromomethyl)-5-methoxy-4-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 134682332

Frequently Asked Questions

What is the IUPAC name of methyl 2-(bromomethyl)-4-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 2-(bromomethyl)-4-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-3-carboxylate (CID 134659469) is methyl 2-(bromomethyl)-4-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-(bromomethyl)-4-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 2-(bromomethyl)-4-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-3-carboxylate is COC(=O)c1c(CBr)ncc(C(F)(F)F)c1OC(F)(F)F.
What is the InChIKey of methyl 2-(bromomethyl)-4-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is IXGHYTAICREVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrF6NO3/c1-20-8(19)6-5(2-11)18-3-4(9(12,13)14)7(6)21-10(15,16)17/h3H,2H2,1H3.
What are the key properties of methyl 2-(bromomethyl)-4-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-3-carboxylate?
methyl 2-(bromomethyl)-4-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-3-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 2-(bromomethyl)-4-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 134659469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).