2-(difluoromethyl)pyridine-3-carboxylic acid;ethane;iodoform;methyl 2-(difluoromethyl)pyridine-3-carboxylate;molecular iodine

C20H25F4I5N2O4 — CID 159572524

IUPAC2-(difluoromethyl)pyridine-3-carboxylic acid;ethane;iodoform;methyl 2-(difluoromethyl)pyridine-3-carboxylate;molecular iodine
SMILESCC.CC.COC(=O)c1cccnc1C(F)F.IC(I)I.II.O=C(O)c1cccnc1C(F)F
InChIInChI=1S/C8H7F2NO2.C7H5F2NO2.2C2H6.CHI3.I2/c1-13-8(12)5-3-2-4-11-6(5)7(9)10;8-6(9)5-4(7(11)12)2-1-3-10-5;2*1-2;2-1(3)4;1-2/h2-4,7H,1H3;1-3,6H,(H,11,12);2*1-2H3;1H;
InChIKeyMHZPRZBXSJTVEU-UHFFFAOYSA-N
MW1067.94 g/mol
LogP9.92
Rot. Bonds4

About 2-(difluoromethyl)pyridine-3-carboxylic acid;ethane;iodoform;methyl 2-(difluoromethyl)pyridine-3-carboxylate;molecular iodine

2-(difluoromethyl)pyridine-3-carboxylic acid;ethane;iodoform;methyl 2-(difluoromethyl)pyridine-3-carboxylate;molecular iodine (PubChem CID 159572524) has the molecular formula C20H25F4I5N2O4 and a molecular weight of 1067.94 g/mol. Its IUPAC name is 2-(difluoromethyl)pyridine-3-carboxylic acid;ethane;iodoform;methyl 2-(difluoromethyl)pyridine-3-carboxylate;molecular iodine.

Molecular Properties

Compound Name2-(difluoromethyl)pyridine-3-carboxylic acid;ethane;iodoform;methyl 2-(difluoromethyl)pyridine-3-carboxylate;molecular iodine
PubChem CID159572524
Molecular FormulaC20H25F4I5N2O4
Molecular Weight1067.94 g/mol
Exact Mass1067.70
IUPAC Name2-(difluoromethyl)pyridine-3-carboxylic acid;ethane;iodoform;methyl 2-(difluoromethyl)pyridine-3-carboxylate;molecular iodine
SMILESCC.CC.COC(=O)c1cccnc1C(F)F.IC(I)I.II.O=C(O)c1cccnc1C(F)F
InChIInChI=1S/C8H7F2NO2.C7H5F2NO2.2C2H6.CHI3.I2/c1-13-8(12)5-3-2-4-11-6(5)7(9)10;8-6(9)5-4(7(11)12)2-1-3-10-5;2*1-2;2-1(3)4;1-2/h2-4,7H,1H3;1-3,6H,(H,11,12);2*1-2H3;1H;
InChIKeyMHZPRZBXSJTVEU-UHFFFAOYSA-N
XLogP9.92
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001067.94
LogP ≤ 59.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[2-(difluoromethyl)-3-pyridinyl]ethanone;ethane
CID 159616967
methyl 2-(1-aminoethyl)pyridine-3-carboxylate
CID 105438637
methyl 3-amino-2-(difluoromethyl)pyridine-4-carboxylate
CID 130094864
2-(dihydroxymethyl)pyridine-3-carboxylic acid
CID 91298462
2-methoxycarbonylpyridine-3-carboxylic acid;pyridine-2,3-dicarboxylic acid
CID 141229427
methyl 2-methylpyridine-3-carboxylate
CID 7015327
methyl 2-[(3-fluoro-2-pyridinyl)-hydroxymethyl]benzoate
CID 176652584
methanol;methyl 2-methylpyridine-3-carboxylate
CID 174704345
CID 87392386
CID 87392386
methyl 6-(difluoromethyl)-4-iodo-5-methylpyridine-3-carboxylate
CID 130086264
2-[(2-methoxycarbonylphenyl)-methylcarbamoyl]pyridine-3-carboxylic acid
CID 19154768
methyl 2-(trifluoromethyl)pyridine-3-carboxylate;dihydrochloride
CID 141197629

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)pyridine-3-carboxylic acid;ethane;iodoform;methyl 2-(difluoromethyl)pyridine-3-carboxylate;molecular iodine?
The IUPAC name of 2-(difluoromethyl)pyridine-3-carboxylic acid;ethane;iodoform;methyl 2-(difluoromethyl)pyridine-3-carboxylate;molecular iodine (CID 159572524) is 2-(difluoromethyl)pyridine-3-carboxylic acid;ethane;iodoform;methyl 2-(difluoromethyl)pyridine-3-carboxylate;molecular iodine.
What is the SMILES notation for 2-(difluoromethyl)pyridine-3-carboxylic acid;ethane;iodoform;methyl 2-(difluoromethyl)pyridine-3-carboxylate;molecular iodine?
The canonical SMILES for 2-(difluoromethyl)pyridine-3-carboxylic acid;ethane;iodoform;methyl 2-(difluoromethyl)pyridine-3-carboxylate;molecular iodine is CC.CC.COC(=O)c1cccnc1C(F)F.IC(I)I.II.O=C(O)c1cccnc1C(F)F.
What is the InChIKey of 2-(difluoromethyl)pyridine-3-carboxylic acid;ethane;iodoform;methyl 2-(difluoromethyl)pyridine-3-carboxylate;molecular iodine?
The InChIKey is MHZPRZBXSJTVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F2NO2.C7H5F2NO2.2C2H6.CHI3.I2/c1-13-8(12)5-3-2-4-11-6(5)7(9)10;8-6(9)5-4(7(11)12)2-1-3-10-5;2*1-2;2-1(3)4;1-2/h2-4,7H,1H3;1-3,6H,(H,11,12);2*1-2H3;1H;.
What are the key properties of 2-(difluoromethyl)pyridine-3-carboxylic acid;ethane;iodoform;methyl 2-(difluoromethyl)pyridine-3-carboxylate;molecular iodine?
2-(difluoromethyl)pyridine-3-carboxylic acid;ethane;iodoform;methyl 2-(difluoromethyl)pyridine-3-carboxylate;molecular iodine has a molecular weight of 1067.94 g/mol, XLogP of 9.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)pyridine-3-carboxylic acid;ethane;iodoform;methyl 2-(difluoromethyl)pyridine-3-carboxylate;molecular iodine is sourced from PubChem (CID 159572524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).