(3E,5E)-5-bromo-3-(difluoromethyl)-2-methylhepta-1,3,5-triene

C9H11BrF2 — CID 88570737

IUPAC(3E,5E)-5-bromo-3-(difluoromethyl)-2-methylhepta-1,3,5-triene
SMILESC=C(C)/C(=C\C(Br)=C/C)C(F)F
InChIInChI=1S/C9H11BrF2/c1-4-7(10)5-8(6(2)3)9(11)12/h4-5,9H,2H2,1,3H3/b7-4+,8-5+
InChIKeyXAEVJYOEHRHWPR-NSLJXJERSA-N
MW237.09 g/mol
LogP4.05
Rot. Bonds3

About (3E,5E)-5-bromo-3-(difluoromethyl)-2-methylhepta-1,3,5-triene

(3E,5E)-5-bromo-3-(difluoromethyl)-2-methylhepta-1,3,5-triene (PubChem CID 88570737) has the molecular formula C9H11BrF2 and a molecular weight of 237.09 g/mol. Its IUPAC name is (3E,5E)-5-bromo-3-(difluoromethyl)-2-methylhepta-1,3,5-triene.

Molecular Properties

Compound Name(3E,5E)-5-bromo-3-(difluoromethyl)-2-methylhepta-1,3,5-triene
PubChem CID88570737
Molecular FormulaC9H11BrF2
Molecular Weight237.09 g/mol
Exact Mass236.00
IUPAC Name(3E,5E)-5-bromo-3-(difluoromethyl)-2-methylhepta-1,3,5-triene
SMILESC=C(C)/C(=C\C(Br)=C/C)C(F)F
InChIInChI=1S/C9H11BrF2/c1-4-7(10)5-8(6(2)3)9(11)12/h4-5,9H,2H2,1,3H3/b7-4+,8-5+
InChIKeyXAEVJYOEHRHWPR-NSLJXJERSA-N
XLogP4.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.09
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-5-bromo-3-(difluoromethyl)-2-methylhepta-1,3,5-triene?
The IUPAC name of (3E,5E)-5-bromo-3-(difluoromethyl)-2-methylhepta-1,3,5-triene (CID 88570737) is (3E,5E)-5-bromo-3-(difluoromethyl)-2-methylhepta-1,3,5-triene.
What is the SMILES notation for (3E,5E)-5-bromo-3-(difluoromethyl)-2-methylhepta-1,3,5-triene?
The canonical SMILES for (3E,5E)-5-bromo-3-(difluoromethyl)-2-methylhepta-1,3,5-triene is C=C(C)/C(=C\C(Br)=C/C)C(F)F.
What is the InChIKey of (3E,5E)-5-bromo-3-(difluoromethyl)-2-methylhepta-1,3,5-triene?
The InChIKey is XAEVJYOEHRHWPR-NSLJXJERSA-N. The full InChI is InChI=1S/C9H11BrF2/c1-4-7(10)5-8(6(2)3)9(11)12/h4-5,9H,2H2,1,3H3/b7-4+,8-5+.
What are the key properties of (3E,5E)-5-bromo-3-(difluoromethyl)-2-methylhepta-1,3,5-triene?
(3E,5E)-5-bromo-3-(difluoromethyl)-2-methylhepta-1,3,5-triene has a molecular weight of 237.09 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-5-bromo-3-(difluoromethyl)-2-methylhepta-1,3,5-triene is sourced from PubChem (CID 88570737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).