2-chloro-5-iodo-3-(trifluoromethyl)-1H-pyridin-4-one

C6H2ClF3INO — CID 91654801

IUPAC2-chloro-5-iodo-3-(trifluoromethyl)-1H-pyridin-4-one
SMILESO=c1c(I)c[nH]c(Cl)c1C(F)(F)F
InChIInChI=1S/C6H2ClF3INO/c7-5-3(6(8,9)10)4(13)2(11)1-12-5/h1H,(H,12,13)
InChIKeyQVZPHDJJCQVFJP-UHFFFAOYSA-N
MW323.44 g/mol
LogP2.65
Rot. Bonds

About 2-chloro-5-iodo-3-(trifluoromethyl)-1H-pyridin-4-one

2-chloro-5-iodo-3-(trifluoromethyl)-1H-pyridin-4-one (PubChem CID 91654801) has the molecular formula C6H2ClF3INO and a molecular weight of 323.44 g/mol. Its IUPAC name is 2-chloro-5-iodo-3-(trifluoromethyl)-1H-pyridin-4-one.

Molecular Properties

Compound Name2-chloro-5-iodo-3-(trifluoromethyl)-1H-pyridin-4-one
PubChem CID91654801
Molecular FormulaC6H2ClF3INO
Molecular Weight323.44 g/mol
Exact Mass322.88
IUPAC Name2-chloro-5-iodo-3-(trifluoromethyl)-1H-pyridin-4-one
SMILESO=c1c(I)c[nH]c(Cl)c1C(F)(F)F
InChIInChI=1S/C6H2ClF3INO/c7-5-3(6(8,9)10)4(13)2(11)1-12-5/h1H,(H,12,13)
InChIKeyQVZPHDJJCQVFJP-UHFFFAOYSA-N
XLogP2.65
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-iodo-3-(trifluoromethyl)-1H-pyridin-4-one?
The IUPAC name of 2-chloro-5-iodo-3-(trifluoromethyl)-1H-pyridin-4-one (CID 91654801) is 2-chloro-5-iodo-3-(trifluoromethyl)-1H-pyridin-4-one.
What is the SMILES notation for 2-chloro-5-iodo-3-(trifluoromethyl)-1H-pyridin-4-one?
The canonical SMILES for 2-chloro-5-iodo-3-(trifluoromethyl)-1H-pyridin-4-one is O=c1c(I)c[nH]c(Cl)c1C(F)(F)F.
What is the InChIKey of 2-chloro-5-iodo-3-(trifluoromethyl)-1H-pyridin-4-one?
The InChIKey is QVZPHDJJCQVFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2ClF3INO/c7-5-3(6(8,9)10)4(13)2(11)1-12-5/h1H,(H,12,13).
What are the key properties of 2-chloro-5-iodo-3-(trifluoromethyl)-1H-pyridin-4-one?
2-chloro-5-iodo-3-(trifluoromethyl)-1H-pyridin-4-one has a molecular weight of 323.44 g/mol, XLogP of 2.65, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-iodo-3-(trifluoromethyl)-1H-pyridin-4-one is sourced from PubChem (CID 91654801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).