methyl 6-chloro-4-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-3-carboxylate

C9H4ClF6NO3 — CID 133087799

IUPACmethyl 6-chloro-4-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1c(OC(F)(F)F)cc(Cl)nc1C(F)(F)F
InChIInChI=1S/C9H4ClF6NO3/c1-19-7(18)5-3(20-9(14,15)16)2-4(10)17-6(5)8(11,12)13/h2H,1H3
InChIKeyAAQOBYLAPIGSQC-UHFFFAOYSA-N
MW323.58 g/mol
LogP3.44
Rot. Bonds2

About methyl 6-chloro-4-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-3-carboxylate

methyl 6-chloro-4-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 133087799) has the molecular formula C9H4ClF6NO3 and a molecular weight of 323.58 g/mol. Its IUPAC name is methyl 6-chloro-4-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-4-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID133087799
Molecular FormulaC9H4ClF6NO3
Molecular Weight323.58 g/mol
Exact Mass322.98
IUPAC Namemethyl 6-chloro-4-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1c(OC(F)(F)F)cc(Cl)nc1C(F)(F)F
InChIInChI=1S/C9H4ClF6NO3/c1-19-7(18)5-3(20-9(14,15)16)2-4(10)17-6(5)8(11,12)13/h2H,1H3
InChIKeyAAQOBYLAPIGSQC-UHFFFAOYSA-N
XLogP3.44
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.58
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

methyl 6-(chloromethyl)-4-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-3-carboxylate
CID 134673063
methyl N-[2,6-dichloro-4-(trifluoromethoxy)-3-pyridinyl]carbamate
CID 132579428
methyl 2-chloro-5-(trifluoromethoxy)pyridine-4-carboxylate
CID 133054057
methyl 4-chloro-2-cyano-6-(trifluoromethoxy)benzoate
CID 134646205
methyl 6-oxo-4-(trifluoromethoxy)-2-(trifluoromethyl)-1H-pyridine-3-carboxylate
CID 134664543
methyl 5-(chloromethyl)-4-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-3-carboxylate
CID 134669027
ethyl 6-chloro-2,4-bis(trifluoromethyl)pyridine-3-carboxylate
CID 10336213
methyl 2-cyano-4-methoxy-6-(trifluoromethoxy)benzoate
CID 134647926
methyl 5-hydroxy-4-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-3-carboxylate
CID 134680560
methyl 2,4-bis(trifluoromethyl)-6-trimethylsilyloxypyridine-3-carboxylate
CID 10406262
methyl 3-methoxy-6-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-4-carboxylate
CID 134677123
methyl 2-chloro-5-methyl-6-(trifluoromethyl)pyridine-3-carboxylate
CID 169249189

Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-4-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 6-chloro-4-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-3-carboxylate (CID 133087799) is methyl 6-chloro-4-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-chloro-4-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 6-chloro-4-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-3-carboxylate is COC(=O)c1c(OC(F)(F)F)cc(Cl)nc1C(F)(F)F.
What is the InChIKey of methyl 6-chloro-4-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is AAQOBYLAPIGSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4ClF6NO3/c1-19-7(18)5-3(20-9(14,15)16)2-4(10)17-6(5)8(11,12)13/h2H,1H3.
What are the key properties of methyl 6-chloro-4-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-3-carboxylate?
methyl 6-chloro-4-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 323.58 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-4-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 133087799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).