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

C8H5ClF3NO3 — CID 171029052

IUPACmethyl 2-chloro-6-(trifluoromethoxy)pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(OC(F)(F)F)nc1Cl
InChIInChI=1S/C8H5ClF3NO3/c1-15-7(14)4-2-3-5(13-6(4)9)16-8(10,11)12/h2-3H,1H3
InChIKeyRLSRNBZXOXLRJH-UHFFFAOYSA-N
MW255.58 g/mol
LogP2.42
Rot. Bonds2

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

methyl 2-chloro-6-(trifluoromethoxy)pyridine-3-carboxylate (PubChem CID 171029052) has the molecular formula C8H5ClF3NO3 and a molecular weight of 255.58 g/mol. Its IUPAC name is methyl 2-chloro-6-(trifluoromethoxy)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-chloro-6-(trifluoromethoxy)pyridine-3-carboxylate
PubChem CID171029052
Molecular FormulaC8H5ClF3NO3
Molecular Weight255.58 g/mol
Exact Mass254.99
IUPAC Namemethyl 2-chloro-6-(trifluoromethoxy)pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(OC(F)(F)F)nc1Cl
InChIInChI=1S/C8H5ClF3NO3/c1-15-7(14)4-2-3-5(13-6(4)9)16-8(10,11)12/h2-3H,1H3
InChIKeyRLSRNBZXOXLRJH-UHFFFAOYSA-N
XLogP2.42
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.58
LogP ≤ 52.42
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 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylate
CID 46311111
methyl 3-amino-2-chloro-4-(trifluoromethoxy)benzoate
CID 134645548
methyl 6-(bromomethyl)-2-chloropyridine-3-carboxylate
CID 21083280
methyl 6-bromo-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 171028986
methyl 2-chloro-6-(methylsulfonylmethyl)pyridine-3-carboxylate
CID 150679843
methyl 3-cyano-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 133097035
ethyl 2-amino-6-(trifluoromethoxy)pyridine-3-carboxylate
CID 171028932
methyl 4-amino-3-chloro-6-[4-(trifluoromethoxy)phenyl]pyridine-2-carboxylate
CID 22677364
methyl 3-methoxy-6-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-4-carboxylate
CID 134677123
methyl 2-chloro-5-methyl-6-(trifluoromethyl)pyridine-3-carboxylate
CID 169249189
methyl 2-chloro-8-(trifluoromethyl)quinoline-3-carboxylate
CID 117246678
methyl 2-chloro-5-(trifluoromethoxy)pyridine-4-carboxylate
CID 133054057

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-6-(trifluoromethoxy)pyridine-3-carboxylate?
The IUPAC name of methyl 2-chloro-6-(trifluoromethoxy)pyridine-3-carboxylate (CID 171029052) is methyl 2-chloro-6-(trifluoromethoxy)pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-chloro-6-(trifluoromethoxy)pyridine-3-carboxylate?
The canonical SMILES for methyl 2-chloro-6-(trifluoromethoxy)pyridine-3-carboxylate is COC(=O)c1ccc(OC(F)(F)F)nc1Cl.
What is the InChIKey of methyl 2-chloro-6-(trifluoromethoxy)pyridine-3-carboxylate?
The InChIKey is RLSRNBZXOXLRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF3NO3/c1-15-7(14)4-2-3-5(13-6(4)9)16-8(10,11)12/h2-3H,1H3.
What are the key properties of methyl 2-chloro-6-(trifluoromethoxy)pyridine-3-carboxylate?
methyl 2-chloro-6-(trifluoromethoxy)pyridine-3-carboxylate has a molecular weight of 255.58 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-6-(trifluoromethoxy)pyridine-3-carboxylate is sourced from PubChem (CID 171029052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).