methyl 6-(fluoromethyl)-1λ3-ioda-2-azacyclohexa-2,4,6-triene-4-carboxylate

C7H7FINO2 — CID 142742816

IUPACmethyl 6-(fluoromethyl)-1λ3-ioda-2-azacyclohexa-2,4,6-triene-4-carboxylate
SMILESCOC(=O)C1=CC(CF)=IN=C1
InChIInChI=1S/C7H7FINO2/c1-12-7(11)5-2-6(3-8)9-10-4-5/h2,4H,3H2,1H3
InChIKeyIHGXNFSKGXFURX-UHFFFAOYSA-N
MW283.04 g/mol
LogP1.20
Rot. Bonds2

About methyl 6-(fluoromethyl)-1λ3-ioda-2-azacyclohexa-2,4,6-triene-4-carboxylate

methyl 6-(fluoromethyl)-1λ3-ioda-2-azacyclohexa-2,4,6-triene-4-carboxylate (PubChem CID 142742816) has the molecular formula C7H7FINO2 and a molecular weight of 283.04 g/mol. Its IUPAC name is methyl 6-(fluoromethyl)-1λ3-ioda-2-azacyclohexa-2,4,6-triene-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-(fluoromethyl)-1λ3-ioda-2-azacyclohexa-2,4,6-triene-4-carboxylate
PubChem CID142742816
Molecular FormulaC7H7FINO2
Molecular Weight283.04 g/mol
Exact Mass282.95
IUPAC Namemethyl 6-(fluoromethyl)-1λ3-ioda-2-azacyclohexa-2,4,6-triene-4-carboxylate
SMILESCOC(=O)C1=CC(CF)=IN=C1
InChIInChI=1S/C7H7FINO2/c1-12-7(11)5-2-6(3-8)9-10-4-5/h2,4H,3H2,1H3
InChIKeyIHGXNFSKGXFURX-UHFFFAOYSA-N
XLogP1.20
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.04
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(fluoromethyl)-1λ3-ioda-2-azacyclohexa-2,4,6-triene-4-carboxylate?
The IUPAC name of methyl 6-(fluoromethyl)-1λ3-ioda-2-azacyclohexa-2,4,6-triene-4-carboxylate (CID 142742816) is methyl 6-(fluoromethyl)-1λ3-ioda-2-azacyclohexa-2,4,6-triene-4-carboxylate.
What is the SMILES notation for methyl 6-(fluoromethyl)-1λ3-ioda-2-azacyclohexa-2,4,6-triene-4-carboxylate?
The canonical SMILES for methyl 6-(fluoromethyl)-1λ3-ioda-2-azacyclohexa-2,4,6-triene-4-carboxylate is COC(=O)C1=CC(CF)=IN=C1.
What is the InChIKey of methyl 6-(fluoromethyl)-1λ3-ioda-2-azacyclohexa-2,4,6-triene-4-carboxylate?
The InChIKey is IHGXNFSKGXFURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7FINO2/c1-12-7(11)5-2-6(3-8)9-10-4-5/h2,4H,3H2,1H3.
What are the key properties of methyl 6-(fluoromethyl)-1λ3-ioda-2-azacyclohexa-2,4,6-triene-4-carboxylate?
methyl 6-(fluoromethyl)-1λ3-ioda-2-azacyclohexa-2,4,6-triene-4-carboxylate has a molecular weight of 283.04 g/mol, XLogP of 1.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(fluoromethyl)-1λ3-ioda-2-azacyclohexa-2,4,6-triene-4-carboxylate is sourced from PubChem (CID 142742816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).