methyl 2-(6-fluoro-4-iodocyclohexa-1,5-dien-1-yl)acetate

C9H10FIO2 — CID 89279256

IUPACmethyl 2-(6-fluoro-4-iodocyclohexa-1,5-dien-1-yl)acetate
SMILESCOC(=O)CC1=CCC(I)C=C1F
InChIInChI=1S/C9H10FIO2/c1-13-9(12)4-6-2-3-7(11)5-8(6)10/h2,5,7H,3-4H2,1H3
InChIKeyFLKFTPHEAHHHSN-UHFFFAOYSA-N
MW296.08 g/mol
LogP2.54
Rot. Bonds2

About methyl 2-(6-fluoro-4-iodocyclohexa-1,5-dien-1-yl)acetate

methyl 2-(6-fluoro-4-iodocyclohexa-1,5-dien-1-yl)acetate (PubChem CID 89279256) has the molecular formula C9H10FIO2 and a molecular weight of 296.08 g/mol. Its IUPAC name is methyl 2-(6-fluoro-4-iodocyclohexa-1,5-dien-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(6-fluoro-4-iodocyclohexa-1,5-dien-1-yl)acetate
PubChem CID89279256
Molecular FormulaC9H10FIO2
Molecular Weight296.08 g/mol
Exact Mass295.97
IUPAC Namemethyl 2-(6-fluoro-4-iodocyclohexa-1,5-dien-1-yl)acetate
SMILESCOC(=O)CC1=CCC(I)C=C1F
InChIInChI=1S/C9H10FIO2/c1-13-9(12)4-6-2-3-7(11)5-8(6)10/h2,5,7H,3-4H2,1H3
InChIKeyFLKFTPHEAHHHSN-UHFFFAOYSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.08
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-fluoro-4-iodocyclohexa-1,5-dien-1-yl)acetate?
The IUPAC name of methyl 2-(6-fluoro-4-iodocyclohexa-1,5-dien-1-yl)acetate (CID 89279256) is methyl 2-(6-fluoro-4-iodocyclohexa-1,5-dien-1-yl)acetate.
What is the SMILES notation for methyl 2-(6-fluoro-4-iodocyclohexa-1,5-dien-1-yl)acetate?
The canonical SMILES for methyl 2-(6-fluoro-4-iodocyclohexa-1,5-dien-1-yl)acetate is COC(=O)CC1=CCC(I)C=C1F.
What is the InChIKey of methyl 2-(6-fluoro-4-iodocyclohexa-1,5-dien-1-yl)acetate?
The InChIKey is FLKFTPHEAHHHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FIO2/c1-13-9(12)4-6-2-3-7(11)5-8(6)10/h2,5,7H,3-4H2,1H3.
What are the key properties of methyl 2-(6-fluoro-4-iodocyclohexa-1,5-dien-1-yl)acetate?
methyl 2-(6-fluoro-4-iodocyclohexa-1,5-dien-1-yl)acetate has a molecular weight of 296.08 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-fluoro-4-iodocyclohexa-1,5-dien-1-yl)acetate is sourced from PubChem (CID 89279256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).