2-fluoro-1-[1-(4-iodo-3-methylbutan-2-yl)oxyethyl]cyclohexa-1,3-diene

C13H20FIO — CID 89160348

IUPAC2-fluoro-1-[1-(4-iodo-3-methylbutan-2-yl)oxyethyl]cyclohexa-1,3-diene
SMILESCC(OC(C)C(C)CI)C1=C(F)C=CCC1
InChIInChI=1S/C13H20FIO/c1-9(8-15)10(2)16-11(3)12-6-4-5-7-13(12)14/h5,7,9-11H,4,6,8H2,1-3H3
InChIKeyZYOAOOMIFIJRQX-UHFFFAOYSA-N
MW338.20 g/mol
LogP4.42
Rot. Bonds5

About 2-fluoro-1-[1-(4-iodo-3-methylbutan-2-yl)oxyethyl]cyclohexa-1,3-diene

2-fluoro-1-[1-(4-iodo-3-methylbutan-2-yl)oxyethyl]cyclohexa-1,3-diene (PubChem CID 89160348) has the molecular formula C13H20FIO and a molecular weight of 338.20 g/mol. Its IUPAC name is 2-fluoro-1-[1-(4-iodo-3-methylbutan-2-yl)oxyethyl]cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-fluoro-1-[1-(4-iodo-3-methylbutan-2-yl)oxyethyl]cyclohexa-1,3-diene
PubChem CID89160348
Molecular FormulaC13H20FIO
Molecular Weight338.20 g/mol
Exact Mass338.05
IUPAC Name2-fluoro-1-[1-(4-iodo-3-methylbutan-2-yl)oxyethyl]cyclohexa-1,3-diene
SMILESCC(OC(C)C(C)CI)C1=C(F)C=CCC1
InChIInChI=1S/C13H20FIO/c1-9(8-15)10(2)16-11(3)12-6-4-5-7-13(12)14/h5,7,9-11H,4,6,8H2,1-3H3
InChIKeyZYOAOOMIFIJRQX-UHFFFAOYSA-N
XLogP4.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.20
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2-fluoro-1-[1-(4-iodo-3-methylbutan-2-yl)oxyethyl]cyclohexa-1,3-diene?
The IUPAC name of 2-fluoro-1-[1-(4-iodo-3-methylbutan-2-yl)oxyethyl]cyclohexa-1,3-diene (CID 89160348) is 2-fluoro-1-[1-(4-iodo-3-methylbutan-2-yl)oxyethyl]cyclohexa-1,3-diene.
What is the SMILES notation for 2-fluoro-1-[1-(4-iodo-3-methylbutan-2-yl)oxyethyl]cyclohexa-1,3-diene?
The canonical SMILES for 2-fluoro-1-[1-(4-iodo-3-methylbutan-2-yl)oxyethyl]cyclohexa-1,3-diene is CC(OC(C)C(C)CI)C1=C(F)C=CCC1.
What is the InChIKey of 2-fluoro-1-[1-(4-iodo-3-methylbutan-2-yl)oxyethyl]cyclohexa-1,3-diene?
The InChIKey is ZYOAOOMIFIJRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FIO/c1-9(8-15)10(2)16-11(3)12-6-4-5-7-13(12)14/h5,7,9-11H,4,6,8H2,1-3H3.
What are the key properties of 2-fluoro-1-[1-(4-iodo-3-methylbutan-2-yl)oxyethyl]cyclohexa-1,3-diene?
2-fluoro-1-[1-(4-iodo-3-methylbutan-2-yl)oxyethyl]cyclohexa-1,3-diene has a molecular weight of 338.20 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[1-(4-iodo-3-methylbutan-2-yl)oxyethyl]cyclohexa-1,3-diene is sourced from PubChem (CID 89160348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).