methyl 3-(difluoromethyl)-4-fluoro-6-nitropyridine-2-carboxylate

C8H5F3N2O4 — CID 133104560

IUPACmethyl 3-(difluoromethyl)-4-fluoro-6-nitropyridine-2-carboxylate
SMILESCOC(=O)c1nc([N+](=O)[O-])cc(F)c1C(F)F
InChIInChI=1S/C8H5F3N2O4/c1-17-8(14)6-5(7(10)11)3(9)2-4(12-6)13(15)16/h2,7H,1H3
InChIKeyIBJBANICOVZYNY-UHFFFAOYSA-N
MW250.13 g/mol
LogP1.85
Rot. Bonds3

About methyl 3-(difluoromethyl)-4-fluoro-6-nitropyridine-2-carboxylate

methyl 3-(difluoromethyl)-4-fluoro-6-nitropyridine-2-carboxylate (PubChem CID 133104560) has the molecular formula C8H5F3N2O4 and a molecular weight of 250.13 g/mol. Its IUPAC name is methyl 3-(difluoromethyl)-4-fluoro-6-nitropyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(difluoromethyl)-4-fluoro-6-nitropyridine-2-carboxylate
PubChem CID133104560
Molecular FormulaC8H5F3N2O4
Molecular Weight250.13 g/mol
Exact Mass250.02
IUPAC Namemethyl 3-(difluoromethyl)-4-fluoro-6-nitropyridine-2-carboxylate
SMILESCOC(=O)c1nc([N+](=O)[O-])cc(F)c1C(F)F
InChIInChI=1S/C8H5F3N2O4/c1-17-8(14)6-5(7(10)11)3(9)2-4(12-6)13(15)16/h2,7H,1H3
InChIKeyIBJBANICOVZYNY-UHFFFAOYSA-N
XLogP1.85
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.13
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(difluoromethyl)-3-hydroxy-6-nitropyridine-2-carboxylate
CID 133103216
methyl 6-(aminomethyl)-3-(difluoromethyl)-4-fluoropyridine-2-carboxylate
CID 133104484
methyl 3-(difluoromethyl)-6-methoxy-4-nitropyridine-2-carboxylate
CID 133099851
methyl 3-(difluoromethyl)-6-fluoro-4-methylpyridine-2-carboxylate
CID 133105053
methyl 2-amino-4-(difluoromethyl)-6-nitropyridine-3-carboxylate
CID 134663964
2-(chloromethyl)-3-(difluoromethyl)-4-fluoro-6-nitropyridine
CID 118804420
3-(difluoromethyl)-4-fluoro-6-methoxy-2-nitropyridine
CID 133105790
2-[3-(difluoromethyl)-2-methoxy-6-nitro-4-pyridinyl]acetic acid
CID 133099947
ethyl 3-(difluoromethyl)-2-methoxy-6-nitropyridine-4-carboxylate
CID 133099289
methyl 6-bromo-4-chloro-3-(difluoromethyl)pyridine-2-carboxylate
CID 130108301
methyl 3-(difluoromethyl)-5-methyl-4-nitropyridine-2-carboxylate
CID 133099156
methyl 6-cyano-3-(difluoromethyl)-4-methylpyridine-2-carboxylate
CID 133107578

Frequently Asked Questions

What is the IUPAC name of methyl 3-(difluoromethyl)-4-fluoro-6-nitropyridine-2-carboxylate?
The IUPAC name of methyl 3-(difluoromethyl)-4-fluoro-6-nitropyridine-2-carboxylate (CID 133104560) is methyl 3-(difluoromethyl)-4-fluoro-6-nitropyridine-2-carboxylate.
What is the SMILES notation for methyl 3-(difluoromethyl)-4-fluoro-6-nitropyridine-2-carboxylate?
The canonical SMILES for methyl 3-(difluoromethyl)-4-fluoro-6-nitropyridine-2-carboxylate is COC(=O)c1nc([N+](=O)[O-])cc(F)c1C(F)F.
What is the InChIKey of methyl 3-(difluoromethyl)-4-fluoro-6-nitropyridine-2-carboxylate?
The InChIKey is IBJBANICOVZYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3N2O4/c1-17-8(14)6-5(7(10)11)3(9)2-4(12-6)13(15)16/h2,7H,1H3.
What are the key properties of methyl 3-(difluoromethyl)-4-fluoro-6-nitropyridine-2-carboxylate?
methyl 3-(difluoromethyl)-4-fluoro-6-nitropyridine-2-carboxylate has a molecular weight of 250.13 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(difluoromethyl)-4-fluoro-6-nitropyridine-2-carboxylate is sourced from PubChem (CID 133104560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).