(3Z)-5-bromo-3-(1-fluoroethenyl)hexa-3,5-dien-2-one

C8H8BrFO — CID 143571697

IUPAC(3Z)-5-bromo-3-(1-fluoroethenyl)hexa-3,5-dien-2-one
SMILESC=C(Br)/C=C(\C(=C)F)C(C)=O
InChIInChI=1S/C8H8BrFO/c1-5(9)4-8(6(2)10)7(3)11/h4H,1-2H2,3H3/b8-4+
InChIKeyFVUNKQPFRRUAIZ-XBXARRHUSA-N
MW219.05 g/mol
LogP2.89
Rot. Bonds3

About (3Z)-5-bromo-3-(1-fluoroethenyl)hexa-3,5-dien-2-one

(3Z)-5-bromo-3-(1-fluoroethenyl)hexa-3,5-dien-2-one (PubChem CID 143571697) has the molecular formula C8H8BrFO and a molecular weight of 219.05 g/mol. Its IUPAC name is (3Z)-5-bromo-3-(1-fluoroethenyl)hexa-3,5-dien-2-one.

Molecular Properties

Compound Name(3Z)-5-bromo-3-(1-fluoroethenyl)hexa-3,5-dien-2-one
PubChem CID143571697
Molecular FormulaC8H8BrFO
Molecular Weight219.05 g/mol
Exact Mass217.97
IUPAC Name(3Z)-5-bromo-3-(1-fluoroethenyl)hexa-3,5-dien-2-one
SMILESC=C(Br)/C=C(\C(=C)F)C(C)=O
InChIInChI=1S/C8H8BrFO/c1-5(9)4-8(6(2)10)7(3)11/h4H,1-2H2,3H3/b8-4+
InChIKeyFVUNKQPFRRUAIZ-XBXARRHUSA-N
XLogP2.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.05
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3Z)-3-(1-fluoroethenyl)hexa-3,5-dien-2-one
CID 142839788
3-fluorobut-3-en-2-one
CID 158766969
(2E)-2-(1-aminoethenyl)-4-bromopenta-2,4-dienamide
CID 143996514
(3E)-5-bromo-2-fluoro-3-methylsulfonylhexa-1,3,5-triene
CID 145014902
(2E)-4-bromo-2-(1-methoxyethenyl)penta-2,4-dienoic acid
CID 168943450
(3E)-4-acetyl-5-hydroxy-2-methylidenehexa-3,5-dienenitrile
CID 142115713
3,6,6-trimethyl-5-methylidenehept-3-en-2-one
CID 123799744
(3E,5Z)-2-bromo-4-fluorohepta-1,3,5-triene
CID 142091470
3-acetylhex-3-ene-2,5-dione
CID 57130396
2-bromo-4-methylhexa-1,3,5-triene
CID 91031136
(3E)-3,6-dimethyl-5-methylidenehepta-3,6-dien-2-one
CID 143344295
(Z,4Z)-4-(2-bromoprop-2-enylidene)-3-fluoro-2-methylpent-2-enedinitrile
CID 146260017

Frequently Asked Questions

What is the IUPAC name of (3Z)-5-bromo-3-(1-fluoroethenyl)hexa-3,5-dien-2-one?
The IUPAC name of (3Z)-5-bromo-3-(1-fluoroethenyl)hexa-3,5-dien-2-one (CID 143571697) is (3Z)-5-bromo-3-(1-fluoroethenyl)hexa-3,5-dien-2-one.
What is the SMILES notation for (3Z)-5-bromo-3-(1-fluoroethenyl)hexa-3,5-dien-2-one?
The canonical SMILES for (3Z)-5-bromo-3-(1-fluoroethenyl)hexa-3,5-dien-2-one is C=C(Br)/C=C(\C(=C)F)C(C)=O.
What is the InChIKey of (3Z)-5-bromo-3-(1-fluoroethenyl)hexa-3,5-dien-2-one?
The InChIKey is FVUNKQPFRRUAIZ-XBXARRHUSA-N. The full InChI is InChI=1S/C8H8BrFO/c1-5(9)4-8(6(2)10)7(3)11/h4H,1-2H2,3H3/b8-4+.
What are the key properties of (3Z)-5-bromo-3-(1-fluoroethenyl)hexa-3,5-dien-2-one?
(3Z)-5-bromo-3-(1-fluoroethenyl)hexa-3,5-dien-2-one has a molecular weight of 219.05 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-bromo-3-(1-fluoroethenyl)hexa-3,5-dien-2-one is sourced from PubChem (CID 143571697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).