2-fluoro-5-[(E)-3-(3-iodopropoxy)prop-1-enyl]cyclohexa-1,3-diene

C12H16FIO — CID 23150767

IUPAC2-fluoro-5-[(E)-3-(3-iodopropoxy)prop-1-enyl]cyclohexa-1,3-diene
SMILESFC1=CCC(/C=C/COCCCI)C=C1
InChIInChI=1S/C12H16FIO/c13-12-6-4-11(5-7-12)3-1-9-15-10-2-8-14/h1,3-4,6-7,11H,2,5,8-10H2/b3-1+
InChIKeyWTTDZTTZKZHTSY-HNQUOIGGSA-N
MW322.16 g/mol
LogP3.81
Rot. Bonds6

About 2-fluoro-5-[(E)-3-(3-iodopropoxy)prop-1-enyl]cyclohexa-1,3-diene

2-fluoro-5-[(E)-3-(3-iodopropoxy)prop-1-enyl]cyclohexa-1,3-diene (PubChem CID 23150767) has the molecular formula C12H16FIO and a molecular weight of 322.16 g/mol. Its IUPAC name is 2-fluoro-5-[(E)-3-(3-iodopropoxy)prop-1-enyl]cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-fluoro-5-[(E)-3-(3-iodopropoxy)prop-1-enyl]cyclohexa-1,3-diene
PubChem CID23150767
Molecular FormulaC12H16FIO
Molecular Weight322.16 g/mol
Exact Mass322.02
IUPAC Name2-fluoro-5-[(E)-3-(3-iodopropoxy)prop-1-enyl]cyclohexa-1,3-diene
SMILESFC1=CCC(/C=C/COCCCI)C=C1
InChIInChI=1S/C12H16FIO/c13-12-6-4-11(5-7-12)3-1-9-15-10-2-8-14/h1,3-4,6-7,11H,2,5,8-10H2/b3-1+
InChIKeyWTTDZTTZKZHTSY-HNQUOIGGSA-N
XLogP3.81
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.16
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(E)-3-(3-iodopropoxy)prop-1-enyl]cyclohexa-1,3-diene?
The IUPAC name of 2-fluoro-5-[(E)-3-(3-iodopropoxy)prop-1-enyl]cyclohexa-1,3-diene (CID 23150767) is 2-fluoro-5-[(E)-3-(3-iodopropoxy)prop-1-enyl]cyclohexa-1,3-diene.
What is the SMILES notation for 2-fluoro-5-[(E)-3-(3-iodopropoxy)prop-1-enyl]cyclohexa-1,3-diene?
The canonical SMILES for 2-fluoro-5-[(E)-3-(3-iodopropoxy)prop-1-enyl]cyclohexa-1,3-diene is FC1=CCC(/C=C/COCCCI)C=C1.
What is the InChIKey of 2-fluoro-5-[(E)-3-(3-iodopropoxy)prop-1-enyl]cyclohexa-1,3-diene?
The InChIKey is WTTDZTTZKZHTSY-HNQUOIGGSA-N. The full InChI is InChI=1S/C12H16FIO/c13-12-6-4-11(5-7-12)3-1-9-15-10-2-8-14/h1,3-4,6-7,11H,2,5,8-10H2/b3-1+.
What are the key properties of 2-fluoro-5-[(E)-3-(3-iodopropoxy)prop-1-enyl]cyclohexa-1,3-diene?
2-fluoro-5-[(E)-3-(3-iodopropoxy)prop-1-enyl]cyclohexa-1,3-diene has a molecular weight of 322.16 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(E)-3-(3-iodopropoxy)prop-1-enyl]cyclohexa-1,3-diene is sourced from PubChem (CID 23150767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).