(3Z)-2-bromo-3-(difluoromethyl)-5-methoxyhexa-1,3,5-triene

C8H9BrF2O — CID 143902912

IUPAC(3Z)-2-bromo-3-(difluoromethyl)-5-methoxyhexa-1,3,5-triene
SMILESC=C(/C=C(\C(=C)Br)C(F)F)OC
InChIInChI=1S/C8H9BrF2O/c1-5(12-3)4-7(6(2)9)8(10)11/h4,8H,1-2H2,3H3/b7-4+
InChIKeyGVJQWZDCEJCAFA-QPJJXVBHSA-N
MW239.06 g/mol
LogP3.25
Rot. Bonds4

About (3Z)-2-bromo-3-(difluoromethyl)-5-methoxyhexa-1,3,5-triene

(3Z)-2-bromo-3-(difluoromethyl)-5-methoxyhexa-1,3,5-triene (PubChem CID 143902912) has the molecular formula C8H9BrF2O and a molecular weight of 239.06 g/mol. Its IUPAC name is (3Z)-2-bromo-3-(difluoromethyl)-5-methoxyhexa-1,3,5-triene.

Molecular Properties

Compound Name(3Z)-2-bromo-3-(difluoromethyl)-5-methoxyhexa-1,3,5-triene
PubChem CID143902912
Molecular FormulaC8H9BrF2O
Molecular Weight239.06 g/mol
Exact Mass237.98
IUPAC Name(3Z)-2-bromo-3-(difluoromethyl)-5-methoxyhexa-1,3,5-triene
SMILESC=C(/C=C(\C(=C)Br)C(F)F)OC
InChIInChI=1S/C8H9BrF2O/c1-5(12-3)4-7(6(2)9)8(10)11/h4,8H,1-2H2,3H3/b7-4+
InChIKeyGVJQWZDCEJCAFA-QPJJXVBHSA-N
XLogP3.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.06
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-2-bromo-3-(difluoromethyl)-5-methoxyhexa-1,3,5-triene?
The IUPAC name of (3Z)-2-bromo-3-(difluoromethyl)-5-methoxyhexa-1,3,5-triene (CID 143902912) is (3Z)-2-bromo-3-(difluoromethyl)-5-methoxyhexa-1,3,5-triene.
What is the SMILES notation for (3Z)-2-bromo-3-(difluoromethyl)-5-methoxyhexa-1,3,5-triene?
The canonical SMILES for (3Z)-2-bromo-3-(difluoromethyl)-5-methoxyhexa-1,3,5-triene is C=C(/C=C(\C(=C)Br)C(F)F)OC.
What is the InChIKey of (3Z)-2-bromo-3-(difluoromethyl)-5-methoxyhexa-1,3,5-triene?
The InChIKey is GVJQWZDCEJCAFA-QPJJXVBHSA-N. The full InChI is InChI=1S/C8H9BrF2O/c1-5(12-3)4-7(6(2)9)8(10)11/h4,8H,1-2H2,3H3/b7-4+.
What are the key properties of (3Z)-2-bromo-3-(difluoromethyl)-5-methoxyhexa-1,3,5-triene?
(3Z)-2-bromo-3-(difluoromethyl)-5-methoxyhexa-1,3,5-triene has a molecular weight of 239.06 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-2-bromo-3-(difluoromethyl)-5-methoxyhexa-1,3,5-triene is sourced from PubChem (CID 143902912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).