1-fluoro-4-[(Z)-6-iodo-3-methylhex-4-en-2-yl]cyclohexa-1,3-diene

C13H18FI — CID 173495777

IUPAC1-fluoro-4-[(Z)-6-iodo-3-methylhex-4-en-2-yl]cyclohexa-1,3-diene
SMILESCC(/C=C\CI)C(C)C1=CC=C(F)CC1
InChIInChI=1S/C13H18FI/c1-10(4-3-9-15)11(2)12-5-7-13(14)8-6-12/h3-5,7,10-11H,6,8-9H2,1-2H3/b4-3-
InChIKeyCPHIUSZRYVYENI-ARJAWSKDSA-N
MW320.19 g/mol
LogP4.82
Rot. Bonds4

About 1-fluoro-4-[(Z)-6-iodo-3-methylhex-4-en-2-yl]cyclohexa-1,3-diene

1-fluoro-4-[(Z)-6-iodo-3-methylhex-4-en-2-yl]cyclohexa-1,3-diene (PubChem CID 173495777) has the molecular formula C13H18FI and a molecular weight of 320.19 g/mol. Its IUPAC name is 1-fluoro-4-[(Z)-6-iodo-3-methylhex-4-en-2-yl]cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-fluoro-4-[(Z)-6-iodo-3-methylhex-4-en-2-yl]cyclohexa-1,3-diene
PubChem CID173495777
Molecular FormulaC13H18FI
Molecular Weight320.19 g/mol
Exact Mass320.04
IUPAC Name1-fluoro-4-[(Z)-6-iodo-3-methylhex-4-en-2-yl]cyclohexa-1,3-diene
SMILESCC(/C=C\CI)C(C)C1=CC=C(F)CC1
InChIInChI=1S/C13H18FI/c1-10(4-3-9-15)11(2)12-5-7-13(14)8-6-12/h3-5,7,10-11H,6,8-9H2,1-2H3/b4-3-
InChIKeyCPHIUSZRYVYENI-ARJAWSKDSA-N
XLogP4.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.19
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'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 1-fluoro-4-[(Z)-6-iodo-3-methylhex-4-en-2-yl]cyclohexa-1,3-diene?
The IUPAC name of 1-fluoro-4-[(Z)-6-iodo-3-methylhex-4-en-2-yl]cyclohexa-1,3-diene (CID 173495777) is 1-fluoro-4-[(Z)-6-iodo-3-methylhex-4-en-2-yl]cyclohexa-1,3-diene.
What is the SMILES notation for 1-fluoro-4-[(Z)-6-iodo-3-methylhex-4-en-2-yl]cyclohexa-1,3-diene?
The canonical SMILES for 1-fluoro-4-[(Z)-6-iodo-3-methylhex-4-en-2-yl]cyclohexa-1,3-diene is CC(/C=C\CI)C(C)C1=CC=C(F)CC1.
What is the InChIKey of 1-fluoro-4-[(Z)-6-iodo-3-methylhex-4-en-2-yl]cyclohexa-1,3-diene?
The InChIKey is CPHIUSZRYVYENI-ARJAWSKDSA-N. The full InChI is InChI=1S/C13H18FI/c1-10(4-3-9-15)11(2)12-5-7-13(14)8-6-12/h3-5,7,10-11H,6,8-9H2,1-2H3/b4-3-.
What are the key properties of 1-fluoro-4-[(Z)-6-iodo-3-methylhex-4-en-2-yl]cyclohexa-1,3-diene?
1-fluoro-4-[(Z)-6-iodo-3-methylhex-4-en-2-yl]cyclohexa-1,3-diene has a molecular weight of 320.19 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-[(Z)-6-iodo-3-methylhex-4-en-2-yl]cyclohexa-1,3-diene is sourced from PubChem (CID 173495777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).