3-bromo-7,7-difluoro-6-methylocta-1,3,5-triene

C9H11BrF2 — CID 123895383

IUPAC3-bromo-7,7-difluoro-6-methylocta-1,3,5-triene
SMILESC=CC(Br)=CC=C(C)C(C)(F)F
InChIInChI=1S/C9H11BrF2/c1-4-8(10)6-5-7(2)9(3,11)12/h4-6H,1H2,2-3H3
InChIKeyVCRHXKDXXDVDAW-UHFFFAOYSA-N
MW237.09 g/mol
LogP4.05
Rot. Bonds3

About 3-bromo-7,7-difluoro-6-methylocta-1,3,5-triene

3-bromo-7,7-difluoro-6-methylocta-1,3,5-triene (PubChem CID 123895383) has the molecular formula C9H11BrF2 and a molecular weight of 237.09 g/mol. Its IUPAC name is 3-bromo-7,7-difluoro-6-methylocta-1,3,5-triene.

Molecular Properties

Compound Name3-bromo-7,7-difluoro-6-methylocta-1,3,5-triene
PubChem CID123895383
Molecular FormulaC9H11BrF2
Molecular Weight237.09 g/mol
Exact Mass236.00
IUPAC Name3-bromo-7,7-difluoro-6-methylocta-1,3,5-triene
SMILESC=CC(Br)=CC=C(C)C(C)(F)F
InChIInChI=1S/C9H11BrF2/c1-4-8(10)6-5-7(2)9(3,11)12/h4-6H,1H2,2-3H3
InChIKeyVCRHXKDXXDVDAW-UHFFFAOYSA-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 3-bromo-7,7-difluoro-6-methylocta-1,3,5-triene?
The IUPAC name of 3-bromo-7,7-difluoro-6-methylocta-1,3,5-triene (CID 123895383) is 3-bromo-7,7-difluoro-6-methylocta-1,3,5-triene.
What is the SMILES notation for 3-bromo-7,7-difluoro-6-methylocta-1,3,5-triene?
The canonical SMILES for 3-bromo-7,7-difluoro-6-methylocta-1,3,5-triene is C=CC(Br)=CC=C(C)C(C)(F)F.
What is the InChIKey of 3-bromo-7,7-difluoro-6-methylocta-1,3,5-triene?
The InChIKey is VCRHXKDXXDVDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrF2/c1-4-8(10)6-5-7(2)9(3,11)12/h4-6H,1H2,2-3H3.
What are the key properties of 3-bromo-7,7-difluoro-6-methylocta-1,3,5-triene?
3-bromo-7,7-difluoro-6-methylocta-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 3-bromo-7,7-difluoro-6-methylocta-1,3,5-triene is sourced from PubChem (CID 123895383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).