4-bromo-3-(difluoromethyl)-2-fluorohexa-2,4-diene

C7H8BrF3 — CID 123728077

IUPAC4-bromo-3-(difluoromethyl)-2-fluorohexa-2,4-diene
SMILESCC=C(Br)C(=C(C)F)C(F)F
InChIInChI=1S/C7H8BrF3/c1-3-5(8)6(4(2)9)7(10)11/h3,7H,1-2H3
InChIKeyFABSPLINWWHKIJ-UHFFFAOYSA-N
MW229.04 g/mol
LogP3.79
Rot. Bonds2

About 4-bromo-3-(difluoromethyl)-2-fluorohexa-2,4-diene

4-bromo-3-(difluoromethyl)-2-fluorohexa-2,4-diene (PubChem CID 123728077) has the molecular formula C7H8BrF3 and a molecular weight of 229.04 g/mol. Its IUPAC name is 4-bromo-3-(difluoromethyl)-2-fluorohexa-2,4-diene.

Molecular Properties

Compound Name4-bromo-3-(difluoromethyl)-2-fluorohexa-2,4-diene
PubChem CID123728077
Molecular FormulaC7H8BrF3
Molecular Weight229.04 g/mol
Exact Mass227.98
IUPAC Name4-bromo-3-(difluoromethyl)-2-fluorohexa-2,4-diene
SMILESCC=C(Br)C(=C(C)F)C(F)F
InChIInChI=1S/C7H8BrF3/c1-3-5(8)6(4(2)9)7(10)11/h3,7H,1-2H3
InChIKeyFABSPLINWWHKIJ-UHFFFAOYSA-N
XLogP3.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.04
LogP ≤ 53.79
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 4-bromo-3-(difluoromethyl)-2-fluorohexa-2,4-diene?
The IUPAC name of 4-bromo-3-(difluoromethyl)-2-fluorohexa-2,4-diene (CID 123728077) is 4-bromo-3-(difluoromethyl)-2-fluorohexa-2,4-diene.
What is the SMILES notation for 4-bromo-3-(difluoromethyl)-2-fluorohexa-2,4-diene?
The canonical SMILES for 4-bromo-3-(difluoromethyl)-2-fluorohexa-2,4-diene is CC=C(Br)C(=C(C)F)C(F)F.
What is the InChIKey of 4-bromo-3-(difluoromethyl)-2-fluorohexa-2,4-diene?
The InChIKey is FABSPLINWWHKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrF3/c1-3-5(8)6(4(2)9)7(10)11/h3,7H,1-2H3.
What are the key properties of 4-bromo-3-(difluoromethyl)-2-fluorohexa-2,4-diene?
4-bromo-3-(difluoromethyl)-2-fluorohexa-2,4-diene has a molecular weight of 229.04 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(difluoromethyl)-2-fluorohexa-2,4-diene is sourced from PubChem (CID 123728077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).