2-bromo-3-fluorohepta-1,3,4,6-tetraene

C7H6BrF — CID 145477089

IUPAC2-bromo-3-fluorohepta-1,3,4,6-tetraene
SMILESC=CC=C=C(F)C(=C)Br
InChIInChI=1S/C7H6BrF/c1-3-4-5-7(9)6(2)8/h3-4H,1-2H2
InChIKeyWIEDQUYYMXVBRB-UHFFFAOYSA-N
MW189.03 g/mol
LogP3.09
Rot. Bonds2

About 2-bromo-3-fluorohepta-1,3,4,6-tetraene

2-bromo-3-fluorohepta-1,3,4,6-tetraene (PubChem CID 145477089) has the molecular formula C7H6BrF and a molecular weight of 189.03 g/mol. Its IUPAC name is 2-bromo-3-fluorohepta-1,3,4,6-tetraene.

Molecular Properties

Compound Name2-bromo-3-fluorohepta-1,3,4,6-tetraene
PubChem CID145477089
Molecular FormulaC7H6BrF
Molecular Weight189.03 g/mol
Exact Mass187.96
IUPAC Name2-bromo-3-fluorohepta-1,3,4,6-tetraene
SMILESC=CC=C=C(F)C(=C)Br
InChIInChI=1S/C7H6BrF/c1-3-4-5-7(9)6(2)8/h3-4H,1-2H2
InChIKeyWIEDQUYYMXVBRB-UHFFFAOYSA-N
XLogP3.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.03
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

5-chlorohexa-1,3,4-triene
CID 123521663
3-methylhepta-1,3,4,6-tetraene
CID 156766349
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CID 174189391
2-fluorobuta-1,3-diene
CID 551655
(2E)-2-bromo-N-methylpenta-2,4-dienimidoyl fluoride
CID 143998340
hexa-1,2,3,5-tetraenylbenzene
CID 91806604
ethane;(3Z)-2-fluoro-3-methylhexa-1,3,5-triene
CID 143773751
(3Z,5E)-5-bromo-2-fluorohepta-1,3,5-triene
CID 164594672
1,1-difluoroethene;hydroxylamine
CID 171932245
CID 154668254
CID 154668254
2-bromohexa-1,3,5-triene
CID 91549125
(3E,5E)-5-bromo-4-fluorohepta-1,3,5-triene
CID 142332735

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluorohepta-1,3,4,6-tetraene?
The IUPAC name of 2-bromo-3-fluorohepta-1,3,4,6-tetraene (CID 145477089) is 2-bromo-3-fluorohepta-1,3,4,6-tetraene.
What is the SMILES notation for 2-bromo-3-fluorohepta-1,3,4,6-tetraene?
The canonical SMILES for 2-bromo-3-fluorohepta-1,3,4,6-tetraene is C=CC=C=C(F)C(=C)Br.
What is the InChIKey of 2-bromo-3-fluorohepta-1,3,4,6-tetraene?
The InChIKey is WIEDQUYYMXVBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrF/c1-3-4-5-7(9)6(2)8/h3-4H,1-2H2.
What are the key properties of 2-bromo-3-fluorohepta-1,3,4,6-tetraene?
2-bromo-3-fluorohepta-1,3,4,6-tetraene has a molecular weight of 189.03 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluorohepta-1,3,4,6-tetraene is sourced from PubChem (CID 145477089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).