(6-fluoro-1λ3-iodacyclohexa-1,3,5-trien-2-yl) acetate

C7H6FIO2 — CID 142648125

IUPAC(6-fluoro-1λ3-iodacyclohexa-1,3,5-trien-2-yl) acetate
SMILESCC(=O)OC1=IC(F)=CC=C1
InChIInChI=1S/C7H6FIO2/c1-5(10)11-7-4-2-3-6(8)9-7/h2-4H,1H3
InChIKeyYTXKZTWFEBHQCI-UHFFFAOYSA-N
MW268.02 g/mol
LogP2.03
Rot. Bonds1

About (6-fluoro-1λ3-iodacyclohexa-1,3,5-trien-2-yl) acetate

(6-fluoro-1λ3-iodacyclohexa-1,3,5-trien-2-yl) acetate (PubChem CID 142648125) has the molecular formula C7H6FIO2 and a molecular weight of 268.02 g/mol. Its IUPAC name is (6-fluoro-1λ3-iodacyclohexa-1,3,5-trien-2-yl) acetate.

Molecular Properties

Compound Name(6-fluoro-1λ3-iodacyclohexa-1,3,5-trien-2-yl) acetate
PubChem CID142648125
Molecular FormulaC7H6FIO2
Molecular Weight268.02 g/mol
Exact Mass267.94
IUPAC Name(6-fluoro-1λ3-iodacyclohexa-1,3,5-trien-2-yl) acetate
SMILESCC(=O)OC1=IC(F)=CC=C1
InChIInChI=1S/C7H6FIO2/c1-5(10)11-7-4-2-3-6(8)9-7/h2-4H,1H3
InChIKeyYTXKZTWFEBHQCI-UHFFFAOYSA-N
XLogP2.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.02
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-fluoro-1λ3-iodacyclohexa-1,3,5-trien-2-yl) acetate?
The IUPAC name of (6-fluoro-1λ3-iodacyclohexa-1,3,5-trien-2-yl) acetate (CID 142648125) is (6-fluoro-1λ3-iodacyclohexa-1,3,5-trien-2-yl) acetate.
What is the SMILES notation for (6-fluoro-1λ3-iodacyclohexa-1,3,5-trien-2-yl) acetate?
The canonical SMILES for (6-fluoro-1λ3-iodacyclohexa-1,3,5-trien-2-yl) acetate is CC(=O)OC1=IC(F)=CC=C1.
What is the InChIKey of (6-fluoro-1λ3-iodacyclohexa-1,3,5-trien-2-yl) acetate?
The InChIKey is YTXKZTWFEBHQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6FIO2/c1-5(10)11-7-4-2-3-6(8)9-7/h2-4H,1H3.
What are the key properties of (6-fluoro-1λ3-iodacyclohexa-1,3,5-trien-2-yl) acetate?
(6-fluoro-1λ3-iodacyclohexa-1,3,5-trien-2-yl) acetate has a molecular weight of 268.02 g/mol, XLogP of 2.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-fluoro-1λ3-iodacyclohexa-1,3,5-trien-2-yl) acetate is sourced from PubChem (CID 142648125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).