(2S,4Z)-6-bromo-2-fluorohepta-4,6-dienal

C7H8BrFO — CID 163573320

IUPAC(2S,4Z)-6-bromo-2-fluorohepta-4,6-dienal
SMILESC=C(Br)/C=C\C[C@H](F)C=O
InChIInChI=1S/C7H8BrFO/c1-6(8)3-2-4-7(9)5-10/h2-3,5,7H,1,4H2/b3-2-/t7-/m0/s1
InChIKeyGBGVMGLPVCAKOT-XDVGHUOJSA-N
MW207.04 g/mol
LogP2.38
Rot. Bonds4

About (2S,4Z)-6-bromo-2-fluorohepta-4,6-dienal

(2S,4Z)-6-bromo-2-fluorohepta-4,6-dienal (PubChem CID 163573320) has the molecular formula C7H8BrFO and a molecular weight of 207.04 g/mol. Its IUPAC name is (2S,4Z)-6-bromo-2-fluorohepta-4,6-dienal.

Molecular Properties

Compound Name(2S,4Z)-6-bromo-2-fluorohepta-4,6-dienal
PubChem CID163573320
Molecular FormulaC7H8BrFO
Molecular Weight207.04 g/mol
Exact Mass205.97
IUPAC Name(2S,4Z)-6-bromo-2-fluorohepta-4,6-dienal
SMILESC=C(Br)/C=C\C[C@H](F)C=O
InChIInChI=1S/C7H8BrFO/c1-6(8)3-2-4-7(9)5-10/h2-3,5,7H,1,4H2/b3-2-/t7-/m0/s1
InChIKeyGBGVMGLPVCAKOT-XDVGHUOJSA-N
XLogP2.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.04
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4Z)-6-bromo-2-fluorohepta-4,6-dienal?
The IUPAC name of (2S,4Z)-6-bromo-2-fluorohepta-4,6-dienal (CID 163573320) is (2S,4Z)-6-bromo-2-fluorohepta-4,6-dienal.
What is the SMILES notation for (2S,4Z)-6-bromo-2-fluorohepta-4,6-dienal?
The canonical SMILES for (2S,4Z)-6-bromo-2-fluorohepta-4,6-dienal is C=C(Br)/C=C\C[C@H](F)C=O.
What is the InChIKey of (2S,4Z)-6-bromo-2-fluorohepta-4,6-dienal?
The InChIKey is GBGVMGLPVCAKOT-XDVGHUOJSA-N. The full InChI is InChI=1S/C7H8BrFO/c1-6(8)3-2-4-7(9)5-10/h2-3,5,7H,1,4H2/b3-2-/t7-/m0/s1.
What are the key properties of (2S,4Z)-6-bromo-2-fluorohepta-4,6-dienal?
(2S,4Z)-6-bromo-2-fluorohepta-4,6-dienal has a molecular weight of 207.04 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4Z)-6-bromo-2-fluorohepta-4,6-dienal is sourced from PubChem (CID 163573320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).