methyl 2-chloro-5-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate

C9H5ClF5NO2 — CID 134678273

IUPACmethyl 2-chloro-5-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(C(F)F)c(C(F)(F)F)nc1Cl
InChIInChI=1S/C9H5ClF5NO2/c1-18-8(17)4-2-3(7(11)12)5(9(13,14)15)16-6(4)10/h2,7H,1H3
InChIKeyNXMQNOPWNMTXJG-UHFFFAOYSA-N
MW289.59 g/mol
LogP3.48
Rot. Bonds2

About methyl 2-chloro-5-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate

methyl 2-chloro-5-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 134678273) has the molecular formula C9H5ClF5NO2 and a molecular weight of 289.59 g/mol. Its IUPAC name is methyl 2-chloro-5-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-chloro-5-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID134678273
Molecular FormulaC9H5ClF5NO2
Molecular Weight289.59 g/mol
Exact Mass288.99
IUPAC Namemethyl 2-chloro-5-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(C(F)F)c(C(F)(F)F)nc1Cl
InChIInChI=1S/C9H5ClF5NO2/c1-18-8(17)4-2-3(7(11)12)5(9(13,14)15)16-6(4)10/h2,7H,1H3
InChIKeyNXMQNOPWNMTXJG-UHFFFAOYSA-N
XLogP3.48
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.59
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-chloro-5-methyl-6-(trifluoromethyl)pyridine-3-carboxylate
CID 169249189
methyl 2-chloro-5-(difluoromethyl)-6-methylpyridine-3-carboxylate
CID 130074421
methyl 6-(aminomethyl)-2-chloro-5-(difluoromethyl)pyridine-3-carboxylate
CID 134662437
methyl 5-chloro-3-(difluoromethyl)-6-(trifluoromethyl)pyridine-2-carboxylate
CID 134674308
methyl 2-chloro-8-(trifluoromethyl)quinoline-3-carboxylate
CID 117246678
methyl 2-(difluoromethyl)-5-hydroxy-6-(trifluoromethyl)pyridine-3-carboxylate
CID 133102502
methyl 5-(difluoromethyl)-2-(trifluoromethyl)pyridine-4-carboxylate
CID 134664339
methyl 6-chloro-4-(difluoromethyl)-5-methoxypyridine-2-carboxylate
CID 134669578
methyl 2-[5-(difluoromethyl)-2-methyl-6-(trifluoromethyl)-3-pyridinyl]acetate
CID 171029252
methyl 5-amino-6-(difluoromethyl)-2-(trifluoromethyl)pyridine-3-carboxylate
CID 134684977
methyl 6-(difluoromethyl)-3-iodo-2-(trifluoromethyl)pyridine-4-carboxylate
CID 133100965
methyl 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylate
CID 46311111

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 2-chloro-5-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate (CID 134678273) is methyl 2-chloro-5-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-chloro-5-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 2-chloro-5-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate is COC(=O)c1cc(C(F)F)c(C(F)(F)F)nc1Cl.
What is the InChIKey of methyl 2-chloro-5-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is NXMQNOPWNMTXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClF5NO2/c1-18-8(17)4-2-3(7(11)12)5(9(13,14)15)16-6(4)10/h2,7H,1H3.
What are the key properties of methyl 2-chloro-5-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate?
methyl 2-chloro-5-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 289.59 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 134678273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).