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

C10H7BrF5NO3 — CID 134676098

IUPACmethyl 6-(bromomethyl)-3-(difluoromethyl)-2-(trifluoromethoxy)pyridine-4-carboxylate
SMILESCOC(=O)c1cc(CBr)nc(OC(F)(F)F)c1C(F)F
InChIInChI=1S/C10H7BrF5NO3/c1-19-9(18)5-2-4(3-11)17-8(6(5)7(12)13)20-10(14,15)16/h2,7H,3H2,1H3
InChIKeyCDKTTXJFXCRVTM-UHFFFAOYSA-N
MW364.06 g/mol
LogP3.60
Rot. Bonds4

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

methyl 6-(bromomethyl)-3-(difluoromethyl)-2-(trifluoromethoxy)pyridine-4-carboxylate (PubChem CID 134676098) has the molecular formula C10H7BrF5NO3 and a molecular weight of 364.06 g/mol. Its IUPAC name is methyl 6-(bromomethyl)-3-(difluoromethyl)-2-(trifluoromethoxy)pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-(bromomethyl)-3-(difluoromethyl)-2-(trifluoromethoxy)pyridine-4-carboxylate
PubChem CID134676098
Molecular FormulaC10H7BrF5NO3
Molecular Weight364.06 g/mol
Exact Mass362.95
IUPAC Namemethyl 6-(bromomethyl)-3-(difluoromethyl)-2-(trifluoromethoxy)pyridine-4-carboxylate
SMILESCOC(=O)c1cc(CBr)nc(OC(F)(F)F)c1C(F)F
InChIInChI=1S/C10H7BrF5NO3/c1-19-9(18)5-2-4(3-11)17-8(6(5)7(12)13)20-10(14,15)16/h2,7H,3H2,1H3
InChIKeyCDKTTXJFXCRVTM-UHFFFAOYSA-N
XLogP3.60
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.06
LogP ≤ 53.60
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 3-(difluoromethyl)-6-methoxy-2-(trifluoromethoxy)pyridine-4-carboxylate
CID 134679196
methyl 5-(bromomethyl)-6-(difluoromethyl)-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 134663610
methyl 6-(bromomethyl)-2-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-3-carboxylate
CID 134659274
methyl 5-(aminomethyl)-2-(difluoromethyl)-6-(trifluoromethoxy)pyridine-3-carboxylate
CID 134683021
6-(bromomethyl)-3-hydroxy-2-(trifluoromethoxy)pyridine-4-carboxylic acid
CID 134665868
methyl 4-(chloromethyl)-5-(difluoromethyl)-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 134665177
methyl 6-bromo-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 171028986
methyl 3-(bromomethyl)-6-iodo-2-(trifluoromethoxy)pyridine-4-carboxylate
CID 134662859
methyl 2-[6-(bromomethyl)-4-fluoro-2-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134659684
methyl 5-(chloromethyl)-6-(difluoromethyl)-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 134663471
methyl 2-[5-(bromomethyl)-2-(difluoromethyl)-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134671507
methyl 4-(difluoromethyl)-5-iodo-6-(trifluoromethoxy)pyridine-3-carboxylate
CID 134659266

Frequently Asked Questions

What is the IUPAC name of methyl 6-(bromomethyl)-3-(difluoromethyl)-2-(trifluoromethoxy)pyridine-4-carboxylate?
The IUPAC name of methyl 6-(bromomethyl)-3-(difluoromethyl)-2-(trifluoromethoxy)pyridine-4-carboxylate (CID 134676098) is methyl 6-(bromomethyl)-3-(difluoromethyl)-2-(trifluoromethoxy)pyridine-4-carboxylate.
What is the SMILES notation for methyl 6-(bromomethyl)-3-(difluoromethyl)-2-(trifluoromethoxy)pyridine-4-carboxylate?
The canonical SMILES for methyl 6-(bromomethyl)-3-(difluoromethyl)-2-(trifluoromethoxy)pyridine-4-carboxylate is COC(=O)c1cc(CBr)nc(OC(F)(F)F)c1C(F)F.
What is the InChIKey of methyl 6-(bromomethyl)-3-(difluoromethyl)-2-(trifluoromethoxy)pyridine-4-carboxylate?
The InChIKey is CDKTTXJFXCRVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrF5NO3/c1-19-9(18)5-2-4(3-11)17-8(6(5)7(12)13)20-10(14,15)16/h2,7H,3H2,1H3.
What are the key properties of methyl 6-(bromomethyl)-3-(difluoromethyl)-2-(trifluoromethoxy)pyridine-4-carboxylate?
methyl 6-(bromomethyl)-3-(difluoromethyl)-2-(trifluoromethoxy)pyridine-4-carboxylate has a molecular weight of 364.06 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(bromomethyl)-3-(difluoromethyl)-2-(trifluoromethoxy)pyridine-4-carboxylate is sourced from PubChem (CID 134676098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).