(1E,3Z,5E)-2-bromo-5-(1-fluoropropyl)cycloocta-1,3,5-triene

C11H14BrF — CID 176969249

IUPAC(1E,3Z,5E)-2-bromo-5-(1-fluoropropyl)cycloocta-1,3,5-triene
SMILESCCC(F)C1=C/CC/C=C(Br)/C=C\1
InChIInChI=1S/C11H14BrF/c1-2-11(13)9-5-3-4-6-10(12)8-7-9/h5-8,11H,2-4H2,1H3/b8-7-,9-5+,10-6+
InChIKeyWMBZQBHWUXPAAU-ZRMMOYSKSA-N
MW245.13 g/mol
LogP4.29
Rot. Bonds2

About (1E,3Z,5E)-2-bromo-5-(1-fluoropropyl)cycloocta-1,3,5-triene

(1E,3Z,5E)-2-bromo-5-(1-fluoropropyl)cycloocta-1,3,5-triene (PubChem CID 176969249) has the molecular formula C11H14BrF and a molecular weight of 245.13 g/mol. Its IUPAC name is (1E,3Z,5E)-2-bromo-5-(1-fluoropropyl)cycloocta-1,3,5-triene.

Molecular Properties

Compound Name(1E,3Z,5E)-2-bromo-5-(1-fluoropropyl)cycloocta-1,3,5-triene
PubChem CID176969249
Molecular FormulaC11H14BrF
Molecular Weight245.13 g/mol
Exact Mass244.03
IUPAC Name(1E,3Z,5E)-2-bromo-5-(1-fluoropropyl)cycloocta-1,3,5-triene
SMILESCCC(F)C1=C/CC/C=C(Br)/C=C\1
InChIInChI=1S/C11H14BrF/c1-2-11(13)9-5-3-4-6-10(12)8-7-9/h5-8,11H,2-4H2,1H3/b8-7-,9-5+,10-6+
InChIKeyWMBZQBHWUXPAAU-ZRMMOYSKSA-N
XLogP4.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.13
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of (1E,3Z,5E)-2-bromo-5-(1-fluoropropyl)cycloocta-1,3,5-triene?
The IUPAC name of (1E,3Z,5E)-2-bromo-5-(1-fluoropropyl)cycloocta-1,3,5-triene (CID 176969249) is (1E,3Z,5E)-2-bromo-5-(1-fluoropropyl)cycloocta-1,3,5-triene.
What is the SMILES notation for (1E,3Z,5E)-2-bromo-5-(1-fluoropropyl)cycloocta-1,3,5-triene?
The canonical SMILES for (1E,3Z,5E)-2-bromo-5-(1-fluoropropyl)cycloocta-1,3,5-triene is CCC(F)C1=C/CC/C=C(Br)/C=C\1.
What is the InChIKey of (1E,3Z,5E)-2-bromo-5-(1-fluoropropyl)cycloocta-1,3,5-triene?
The InChIKey is WMBZQBHWUXPAAU-ZRMMOYSKSA-N. The full InChI is InChI=1S/C11H14BrF/c1-2-11(13)9-5-3-4-6-10(12)8-7-9/h5-8,11H,2-4H2,1H3/b8-7-,9-5+,10-6+.
What are the key properties of (1E,3Z,5E)-2-bromo-5-(1-fluoropropyl)cycloocta-1,3,5-triene?
(1E,3Z,5E)-2-bromo-5-(1-fluoropropyl)cycloocta-1,3,5-triene has a molecular weight of 245.13 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z,5E)-2-bromo-5-(1-fluoropropyl)cycloocta-1,3,5-triene is sourced from PubChem (CID 176969249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).