methyl 4-cyano-6-(difluoromethyl)-2-fluoropyridine-3-carboxylate

C9H5F3N2O2 — CID 134686496

IUPACmethyl 4-cyano-6-(difluoromethyl)-2-fluoropyridine-3-carboxylate
SMILESCOC(=O)c1c(C#N)cc(C(F)F)nc1F
InChIInChI=1S/C9H5F3N2O2/c1-16-9(15)6-4(3-13)2-5(7(10)11)14-8(6)12/h2,7H,1H3
InChIKeyKDBHVBMJUXTJKR-UHFFFAOYSA-N
MW230.14 g/mol
LogP1.82
Rot. Bonds2

About methyl 4-cyano-6-(difluoromethyl)-2-fluoropyridine-3-carboxylate

methyl 4-cyano-6-(difluoromethyl)-2-fluoropyridine-3-carboxylate (PubChem CID 134686496) has the molecular formula C9H5F3N2O2 and a molecular weight of 230.14 g/mol. Its IUPAC name is methyl 4-cyano-6-(difluoromethyl)-2-fluoropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-cyano-6-(difluoromethyl)-2-fluoropyridine-3-carboxylate
PubChem CID134686496
Molecular FormulaC9H5F3N2O2
Molecular Weight230.14 g/mol
Exact Mass230.03
IUPAC Namemethyl 4-cyano-6-(difluoromethyl)-2-fluoropyridine-3-carboxylate
SMILESCOC(=O)c1c(C#N)cc(C(F)F)nc1F
InChIInChI=1S/C9H5F3N2O2/c1-16-9(15)6-4(3-13)2-5(7(10)11)14-8(6)12/h2,7H,1H3
InChIKeyKDBHVBMJUXTJKR-UHFFFAOYSA-N
XLogP1.82
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.14
LogP ≤ 51.82
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

6-(difluoromethyl)-2-fluoro-3-methoxypyridine-4-carbonitrile
CID 118828015
methyl 4-cyano-6-(difluoromethyl)-3-(trifluoromethyl)pyridine-2-carboxylate
CID 133106944
methyl 4-cyano-2-(difluoromethyl)-6-iodopyridine-3-carboxylate
CID 130077676
methyl 4-amino-2-cyano-6-(difluoromethyl)pyridine-3-carboxylate
CID 130103675
methyl 4-chloro-2-cyano-6-(difluoromethyl)pyridine-3-carboxylate
CID 130071382
2-bromo-4-cyano-6-(difluoromethyl)pyridine-3-carboxylic acid
CID 118993248
methyl 2-cyano-4-(difluoromethyl)-6-hydroxybenzoate
CID 131334669
2-bromo-4-cyano-6-(difluoromethyl)pyridine-3-carboxamide
CID 119018264
methyl 2-[2-bromo-4-cyano-6-(difluoromethyl)-3-pyridinyl]acetate
CID 134686057
methyl 6-cyano-2-(difluoromethyl)-4-fluoropyridine-3-carboxylate
CID 134664321
methyl 6-cyano-3-fluoro-2-methylbenzoate
CID 130925173
methyl 4-bromo-6-(difluoromethyl)-2-methylpyridine-3-carboxylate
CID 130069478

Frequently Asked Questions

What is the IUPAC name of methyl 4-cyano-6-(difluoromethyl)-2-fluoropyridine-3-carboxylate?
The IUPAC name of methyl 4-cyano-6-(difluoromethyl)-2-fluoropyridine-3-carboxylate (CID 134686496) is methyl 4-cyano-6-(difluoromethyl)-2-fluoropyridine-3-carboxylate.
What is the SMILES notation for methyl 4-cyano-6-(difluoromethyl)-2-fluoropyridine-3-carboxylate?
The canonical SMILES for methyl 4-cyano-6-(difluoromethyl)-2-fluoropyridine-3-carboxylate is COC(=O)c1c(C#N)cc(C(F)F)nc1F.
What is the InChIKey of methyl 4-cyano-6-(difluoromethyl)-2-fluoropyridine-3-carboxylate?
The InChIKey is KDBHVBMJUXTJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3N2O2/c1-16-9(15)6-4(3-13)2-5(7(10)11)14-8(6)12/h2,7H,1H3.
What are the key properties of methyl 4-cyano-6-(difluoromethyl)-2-fluoropyridine-3-carboxylate?
methyl 4-cyano-6-(difluoromethyl)-2-fluoropyridine-3-carboxylate has a molecular weight of 230.14 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyano-6-(difluoromethyl)-2-fluoropyridine-3-carboxylate is sourced from PubChem (CID 134686496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).