4-iodo-3-(trifluoromethyl)-1H-pyrazine

C5H4F3IN2 — CID 87317231

IUPAC4-iodo-3-(trifluoromethyl)-1H-pyrazine
SMILESFC(F)(F)C1=CNC=CN1I
InChIInChI=1S/C5H4F3IN2/c6-5(7,8)4-3-10-1-2-11(4)9/h1-3,10H
InChIKeyDHBXSNFSJVBCNI-UHFFFAOYSA-N
MW276.00 g/mol
LogP2.12
Rot. Bonds

About 4-iodo-3-(trifluoromethyl)-1H-pyrazine

4-iodo-3-(trifluoromethyl)-1H-pyrazine (PubChem CID 87317231) has the molecular formula C5H4F3IN2 and a molecular weight of 276.00 g/mol. Its IUPAC name is 4-iodo-3-(trifluoromethyl)-1H-pyrazine.

Molecular Properties

Compound Name4-iodo-3-(trifluoromethyl)-1H-pyrazine
PubChem CID87317231
Molecular FormulaC5H4F3IN2
Molecular Weight276.00 g/mol
Exact Mass275.94
IUPAC Name4-iodo-3-(trifluoromethyl)-1H-pyrazine
SMILESFC(F)(F)C1=CNC=CN1I
InChIInChI=1S/C5H4F3IN2/c6-5(7,8)4-3-10-1-2-11(4)9/h1-3,10H
InChIKeyDHBXSNFSJVBCNI-UHFFFAOYSA-N
XLogP2.12
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.00
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-iodo-3-(trifluoromethyl)-1H-pyrazine?
The IUPAC name of 4-iodo-3-(trifluoromethyl)-1H-pyrazine (CID 87317231) is 4-iodo-3-(trifluoromethyl)-1H-pyrazine.
What is the SMILES notation for 4-iodo-3-(trifluoromethyl)-1H-pyrazine?
The canonical SMILES for 4-iodo-3-(trifluoromethyl)-1H-pyrazine is FC(F)(F)C1=CNC=CN1I.
What is the InChIKey of 4-iodo-3-(trifluoromethyl)-1H-pyrazine?
The InChIKey is DHBXSNFSJVBCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F3IN2/c6-5(7,8)4-3-10-1-2-11(4)9/h1-3,10H.
What are the key properties of 4-iodo-3-(trifluoromethyl)-1H-pyrazine?
4-iodo-3-(trifluoromethyl)-1H-pyrazine has a molecular weight of 276.00 g/mol, XLogP of 2.12, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-3-(trifluoromethyl)-1H-pyrazine is sourced from PubChem (CID 87317231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).