6-chloro-5-iodopyridine-3-carboxylic acid;5-iodo-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylic acid

C14H8ClF3I2N2O5 — CID 89444081

IUPAC6-chloro-5-iodopyridine-3-carboxylic acid;5-iodo-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylic acid
SMILESO=C(O)c1cnc(Cl)c(I)c1.O=C(O)c1cnc(OCC(F)(F)F)c(I)c1
InChIInChI=1S/C8H5F3INO3.C6H3ClINO2/c9-8(10,11)3-16-6-5(12)1-4(2-13-6)7(14)15;7-5-4(8)1-3(2-9-5)6(10)11/h1-2H,3H2,(H,14,15);1-2H,(H,10,11)
InChIKeyBAVNTOBNKLHDFP-UHFFFAOYSA-N
MW630.48 g/mol
LogP4.36
Rot. Bonds4

About 6-chloro-5-iodopyridine-3-carboxylic acid;5-iodo-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylic acid

6-chloro-5-iodopyridine-3-carboxylic acid;5-iodo-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylic acid (PubChem CID 89444081) has the molecular formula C14H8ClF3I2N2O5 and a molecular weight of 630.48 g/mol. Its IUPAC name is 6-chloro-5-iodopyridine-3-carboxylic acid;5-iodo-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-5-iodopyridine-3-carboxylic acid;5-iodo-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylic acid
PubChem CID89444081
Molecular FormulaC14H8ClF3I2N2O5
Molecular Weight630.48 g/mol
Exact Mass629.82
IUPAC Name6-chloro-5-iodopyridine-3-carboxylic acid;5-iodo-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylic acid
SMILESO=C(O)c1cnc(Cl)c(I)c1.O=C(O)c1cnc(OCC(F)(F)F)c(I)c1
InChIInChI=1S/C8H5F3INO3.C6H3ClINO2/c9-8(10,11)3-16-6-5(12)1-4(2-13-6)7(14)15;7-5-4(8)1-3(2-9-5)6(10)11/h1-2H,3H2,(H,14,15);1-2H,(H,10,11)
InChIKeyBAVNTOBNKLHDFP-UHFFFAOYSA-N
XLogP4.36
TPSA109.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.48
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-iodo-6-(1,1,1-trifluoropropan-2-yloxy)pyridine-3-carboxylic acid
CID 68851594
5-[3-(aminomethyl)-4-chlorophenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylic acid
CID 150739401
6-chloro-5-fluoropyridine-3-carboxylic acid
CID 11513841
5-chloro-N-(3,5-difluorophenyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 55741055
2-[[5-(3,4-dichlorophenyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]amino]acetic acid
CID 67971457
ethyl 6-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)pyridine-3-carboxylate
CID 87426687
5-chloro-N-(2,6-difluorophenyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 55752771
5-[[5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamoyl]pyridine-3-carboxylic acid
CID 67280524
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]acetic acid
CID 56832322
5-iodo-2-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-3-carboxylic acid
CID 134669439
2,2,2-trifluoroethyl 5-chloro-6-phenylmethoxypyridine-3-carboxylate
CID 141001819
5-chloro-N-[(2-fluorophenyl)methyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 55739738

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-iodopyridine-3-carboxylic acid;5-iodo-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylic acid?
The IUPAC name of 6-chloro-5-iodopyridine-3-carboxylic acid;5-iodo-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylic acid (CID 89444081) is 6-chloro-5-iodopyridine-3-carboxylic acid;5-iodo-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylic acid.
What is the SMILES notation for 6-chloro-5-iodopyridine-3-carboxylic acid;5-iodo-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylic acid?
The canonical SMILES for 6-chloro-5-iodopyridine-3-carboxylic acid;5-iodo-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylic acid is O=C(O)c1cnc(Cl)c(I)c1.O=C(O)c1cnc(OCC(F)(F)F)c(I)c1.
What is the InChIKey of 6-chloro-5-iodopyridine-3-carboxylic acid;5-iodo-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylic acid?
The InChIKey is BAVNTOBNKLHDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3INO3.C6H3ClINO2/c9-8(10,11)3-16-6-5(12)1-4(2-13-6)7(14)15;7-5-4(8)1-3(2-9-5)6(10)11/h1-2H,3H2,(H,14,15);1-2H,(H,10,11).
What are the key properties of 6-chloro-5-iodopyridine-3-carboxylic acid;5-iodo-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylic acid?
6-chloro-5-iodopyridine-3-carboxylic acid;5-iodo-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylic acid has a molecular weight of 630.48 g/mol, XLogP of 4.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-iodopyridine-3-carboxylic acid;5-iodo-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylic acid is sourced from PubChem (CID 89444081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).