2-[(E)-5-(bromomethyl)hept-5-en-3-yl]oxy-5-fluorocyclohexa-1,3-diene

C14H20BrFO — CID 89391192

IUPAC2-[(E)-5-(bromomethyl)hept-5-en-3-yl]oxy-5-fluorocyclohexa-1,3-diene
SMILESC/C=C(/CBr)CC(CC)OC1=CCC(F)C=C1
InChIInChI=1S/C14H20BrFO/c1-3-11(10-15)9-13(4-2)17-14-7-5-12(16)6-8-14/h3,5,7-8,12-13H,4,6,9-10H2,1-2H3/b11-3+
InChIKeyYWSQMGSMXHXNOD-QDEBKDIKSA-N
MW303.22 g/mol
LogP4.69
Rot. Bonds6

About 2-[(E)-5-(bromomethyl)hept-5-en-3-yl]oxy-5-fluorocyclohexa-1,3-diene

2-[(E)-5-(bromomethyl)hept-5-en-3-yl]oxy-5-fluorocyclohexa-1,3-diene (PubChem CID 89391192) has the molecular formula C14H20BrFO and a molecular weight of 303.22 g/mol. Its IUPAC name is 2-[(E)-5-(bromomethyl)hept-5-en-3-yl]oxy-5-fluorocyclohexa-1,3-diene.

Molecular Properties

Compound Name2-[(E)-5-(bromomethyl)hept-5-en-3-yl]oxy-5-fluorocyclohexa-1,3-diene
PubChem CID89391192
Molecular FormulaC14H20BrFO
Molecular Weight303.22 g/mol
Exact Mass302.07
IUPAC Name2-[(E)-5-(bromomethyl)hept-5-en-3-yl]oxy-5-fluorocyclohexa-1,3-diene
SMILESC/C=C(/CBr)CC(CC)OC1=CCC(F)C=C1
InChIInChI=1S/C14H20BrFO/c1-3-11(10-15)9-13(4-2)17-14-7-5-12(16)6-8-14/h3,5,7-8,12-13H,4,6,9-10H2,1-2H3/b11-3+
InChIKeyYWSQMGSMXHXNOD-QDEBKDIKSA-N
XLogP4.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.22
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-5-(bromomethyl)hept-5-en-3-yl]oxy-5-fluorocyclohexa-1,3-diene?
The IUPAC name of 2-[(E)-5-(bromomethyl)hept-5-en-3-yl]oxy-5-fluorocyclohexa-1,3-diene (CID 89391192) is 2-[(E)-5-(bromomethyl)hept-5-en-3-yl]oxy-5-fluorocyclohexa-1,3-diene.
What is the SMILES notation for 2-[(E)-5-(bromomethyl)hept-5-en-3-yl]oxy-5-fluorocyclohexa-1,3-diene?
The canonical SMILES for 2-[(E)-5-(bromomethyl)hept-5-en-3-yl]oxy-5-fluorocyclohexa-1,3-diene is C/C=C(/CBr)CC(CC)OC1=CCC(F)C=C1.
What is the InChIKey of 2-[(E)-5-(bromomethyl)hept-5-en-3-yl]oxy-5-fluorocyclohexa-1,3-diene?
The InChIKey is YWSQMGSMXHXNOD-QDEBKDIKSA-N. The full InChI is InChI=1S/C14H20BrFO/c1-3-11(10-15)9-13(4-2)17-14-7-5-12(16)6-8-14/h3,5,7-8,12-13H,4,6,9-10H2,1-2H3/b11-3+.
What are the key properties of 2-[(E)-5-(bromomethyl)hept-5-en-3-yl]oxy-5-fluorocyclohexa-1,3-diene?
2-[(E)-5-(bromomethyl)hept-5-en-3-yl]oxy-5-fluorocyclohexa-1,3-diene has a molecular weight of 303.22 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-5-(bromomethyl)hept-5-en-3-yl]oxy-5-fluorocyclohexa-1,3-diene is sourced from PubChem (CID 89391192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).