(3Z)-2-bromo-3-methoxy-4-(trifluoromethyl)hexa-1,3,5-triene

C8H8BrF3O — CID 166159370

IUPAC(3Z)-2-bromo-3-methoxy-4-(trifluoromethyl)hexa-1,3,5-triene
SMILESC=C/C(=C(/OC)C(=C)Br)C(F)(F)F
InChIInChI=1S/C8H8BrF3O/c1-4-6(8(10,11)12)7(13-3)5(2)9/h4H,1-2H2,3H3/b7-6-
InChIKeyHABPFXJVFHNTEK-SREVYHEPSA-N
MW257.05 g/mol
LogP3.54
Rot. Bonds3

About (3Z)-2-bromo-3-methoxy-4-(trifluoromethyl)hexa-1,3,5-triene

(3Z)-2-bromo-3-methoxy-4-(trifluoromethyl)hexa-1,3,5-triene (PubChem CID 166159370) has the molecular formula C8H8BrF3O and a molecular weight of 257.05 g/mol. Its IUPAC name is (3Z)-2-bromo-3-methoxy-4-(trifluoromethyl)hexa-1,3,5-triene.

Molecular Properties

Compound Name(3Z)-2-bromo-3-methoxy-4-(trifluoromethyl)hexa-1,3,5-triene
PubChem CID166159370
Molecular FormulaC8H8BrF3O
Molecular Weight257.05 g/mol
Exact Mass255.97
IUPAC Name(3Z)-2-bromo-3-methoxy-4-(trifluoromethyl)hexa-1,3,5-triene
SMILESC=C/C(=C(/OC)C(=C)Br)C(F)(F)F
InChIInChI=1S/C8H8BrF3O/c1-4-6(8(10,11)12)7(13-3)5(2)9/h4H,1-2H2,3H3/b7-6-
InChIKeyHABPFXJVFHNTEK-SREVYHEPSA-N
XLogP3.54
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.05
LogP ≤ 53.54
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-methoxy-4-(trifluoromethyl)hexa-1,3,5-triene?
The IUPAC name of (3Z)-2-bromo-3-methoxy-4-(trifluoromethyl)hexa-1,3,5-triene (CID 166159370) is (3Z)-2-bromo-3-methoxy-4-(trifluoromethyl)hexa-1,3,5-triene.
What is the SMILES notation for (3Z)-2-bromo-3-methoxy-4-(trifluoromethyl)hexa-1,3,5-triene?
The canonical SMILES for (3Z)-2-bromo-3-methoxy-4-(trifluoromethyl)hexa-1,3,5-triene is C=C/C(=C(/OC)C(=C)Br)C(F)(F)F.
What is the InChIKey of (3Z)-2-bromo-3-methoxy-4-(trifluoromethyl)hexa-1,3,5-triene?
The InChIKey is HABPFXJVFHNTEK-SREVYHEPSA-N. The full InChI is InChI=1S/C8H8BrF3O/c1-4-6(8(10,11)12)7(13-3)5(2)9/h4H,1-2H2,3H3/b7-6-.
What are the key properties of (3Z)-2-bromo-3-methoxy-4-(trifluoromethyl)hexa-1,3,5-triene?
(3Z)-2-bromo-3-methoxy-4-(trifluoromethyl)hexa-1,3,5-triene has a molecular weight of 257.05 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-2-bromo-3-methoxy-4-(trifluoromethyl)hexa-1,3,5-triene is sourced from PubChem (CID 166159370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).