2,2,2-trifluoro-1-(2-fluoro-4-iodo-3-pyridinyl)ethanol;2,2,2-trifluoro-1-(2-fluoro-4-iodo-3-pyridinyl)ethanone

C14H6F8I2N2O2 — CID 159518900

IUPAC2,2,2-trifluoro-1-(2-fluoro-4-iodo-3-pyridinyl)ethanol;2,2,2-trifluoro-1-(2-fluoro-4-iodo-3-pyridinyl)ethanone
SMILESO=C(c1c(I)ccnc1F)C(F)(F)F.OC(c1c(I)ccnc1F)C(F)(F)F
InChIInChI=1S/C7H4F4INO.C7H2F4INO/c2*8-6-4(3(12)1-2-13-6)5(14)7(9,10)11/h1-2,5,14H;1-2H
InChIKeyMBOAZDSRKGFJMF-UHFFFAOYSA-N
MW640.01 g/mol
LogP4.99
Rot. Bonds2

About 2,2,2-trifluoro-1-(2-fluoro-4-iodo-3-pyridinyl)ethanol;2,2,2-trifluoro-1-(2-fluoro-4-iodo-3-pyridinyl)ethanone

2,2,2-trifluoro-1-(2-fluoro-4-iodo-3-pyridinyl)ethanol;2,2,2-trifluoro-1-(2-fluoro-4-iodo-3-pyridinyl)ethanone (PubChem CID 159518900) has the molecular formula C14H6F8I2N2O2 and a molecular weight of 640.01 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(2-fluoro-4-iodo-3-pyridinyl)ethanol;2,2,2-trifluoro-1-(2-fluoro-4-iodo-3-pyridinyl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(2-fluoro-4-iodo-3-pyridinyl)ethanol;2,2,2-trifluoro-1-(2-fluoro-4-iodo-3-pyridinyl)ethanone
PubChem CID159518900
Molecular FormulaC14H6F8I2N2O2
Molecular Weight640.01 g/mol
Exact Mass639.84
IUPAC Name2,2,2-trifluoro-1-(2-fluoro-4-iodo-3-pyridinyl)ethanol;2,2,2-trifluoro-1-(2-fluoro-4-iodo-3-pyridinyl)ethanone
SMILESO=C(c1c(I)ccnc1F)C(F)(F)F.OC(c1c(I)ccnc1F)C(F)(F)F
InChIInChI=1S/C7H4F4INO.C7H2F4INO/c2*8-6-4(3(12)1-2-13-6)5(14)7(9,10)11/h1-2,5,14H;1-2H
InChIKeyMBOAZDSRKGFJMF-UHFFFAOYSA-N
XLogP4.99
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.01
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,2,2-trifluoro-1-(2-fluoro-4-iodo-3-pyridinyl)ethanol;2,2,2-trifluoro-1-(2-fluoro-4-iodo-3-pyridinyl)ethanone with MolForge

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Launch Full Analysis

Related Compounds

2-Fluoro-4-(trifluoromethyl)pyridine-3-carboxylic acid
CID 28307766
2-Fluoro-4-iodopyridine-3-carboxylic acid
CID 44754754
4-Iodo-2-(trifluoromethyl)pyridine-3-carboxylic acid
CID 46935183
2,2-Difluoro-3-(4-fluorophenyl)-3-hydroxy-1-pyridin-3-ylpropan-1-one
CID 164671928
4-(1,1,2,2,2-Pentafluoroethyl)pyridine-3-carboxylic acid
CID 87597518
6-Chloropyridine-3-carbaldehyde;1-(6-chloropyridin-3-yl)-2,2,2-trifluoroethanol
CID 158495790
CID 158662845
CID 158662845
2-Fluoro-4-iodopyridine-3-carbaldehyde;2,2,2-trifluoro-1-(2-fluoro-4-iodopyridin-3-yl)ethanol
CID 161496185
1-Oxido-4-(trifluoromethyl)pyridin-1-ium-3-carboxylic acid;4-(trifluoromethyl)pyridine-3-carboxylic acid
CID 161768050
1-(6-Bromo-3-pyridinyl)-2,2,2-trifluoroethanol;1-(6-bromo-3-pyridinyl)-2,2,2-trifluoroethanone
CID 167566210
6-Bromopyridine-3-carbaldehyde;1-(6-bromo-3-pyridinyl)-2,2,2-trifluoroethanol
CID 167668116
4-[Difluoro(iodo)methyl]pyridine-3-carboxylic acid
CID 174917944

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(2-fluoro-4-iodo-3-pyridinyl)ethanol;2,2,2-trifluoro-1-(2-fluoro-4-iodo-3-pyridinyl)ethanone?
The IUPAC name of 2,2,2-trifluoro-1-(2-fluoro-4-iodo-3-pyridinyl)ethanol;2,2,2-trifluoro-1-(2-fluoro-4-iodo-3-pyridinyl)ethanone (CID 159518900) is 2,2,2-trifluoro-1-(2-fluoro-4-iodo-3-pyridinyl)ethanol;2,2,2-trifluoro-1-(2-fluoro-4-iodo-3-pyridinyl)ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-(2-fluoro-4-iodo-3-pyridinyl)ethanol;2,2,2-trifluoro-1-(2-fluoro-4-iodo-3-pyridinyl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(2-fluoro-4-iodo-3-pyridinyl)ethanol;2,2,2-trifluoro-1-(2-fluoro-4-iodo-3-pyridinyl)ethanone is O=C(c1c(I)ccnc1F)C(F)(F)F.OC(c1c(I)ccnc1F)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-(2-fluoro-4-iodo-3-pyridinyl)ethanol;2,2,2-trifluoro-1-(2-fluoro-4-iodo-3-pyridinyl)ethanone?
The InChIKey is MBOAZDSRKGFJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F4INO.C7H2F4INO/c2*8-6-4(3(12)1-2-13-6)5(14)7(9,10)11/h1-2,5,14H;1-2H.
What are the key properties of 2,2,2-trifluoro-1-(2-fluoro-4-iodo-3-pyridinyl)ethanol;2,2,2-trifluoro-1-(2-fluoro-4-iodo-3-pyridinyl)ethanone?
2,2,2-trifluoro-1-(2-fluoro-4-iodo-3-pyridinyl)ethanol;2,2,2-trifluoro-1-(2-fluoro-4-iodo-3-pyridinyl)ethanone has a molecular weight of 640.01 g/mol, XLogP of 4.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(2-fluoro-4-iodo-3-pyridinyl)ethanol;2,2,2-trifluoro-1-(2-fluoro-4-iodo-3-pyridinyl)ethanone is sourced from PubChem (CID 159518900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).