1-[(3E)-2-bromohexa-1,3,5-trien-3-yl]oxy-3-fluorobenzene

C12H10BrFO — CID 143215081

IUPAC1-[(3E)-2-bromohexa-1,3,5-trien-3-yl]oxy-3-fluorobenzene
SMILESC=C/C=C(/Oc1cccc(F)c1)C(=C)Br
InChIInChI=1S/C12H10BrFO/c1-3-5-12(9(2)13)15-11-7-4-6-10(14)8-11/h3-8H,1-2H2/b12-5+
InChIKeyXJCZNNLOMTUAIV-LFYBBSHMSA-N
MW269.11 g/mol
LogP4.18
Rot. Bonds4

About 1-[(3E)-2-bromohexa-1,3,5-trien-3-yl]oxy-3-fluorobenzene

1-[(3E)-2-bromohexa-1,3,5-trien-3-yl]oxy-3-fluorobenzene (PubChem CID 143215081) has the molecular formula C12H10BrFO and a molecular weight of 269.11 g/mol. Its IUPAC name is 1-[(3E)-2-bromohexa-1,3,5-trien-3-yl]oxy-3-fluorobenzene.

Molecular Properties

Compound Name1-[(3E)-2-bromohexa-1,3,5-trien-3-yl]oxy-3-fluorobenzene
PubChem CID143215081
Molecular FormulaC12H10BrFO
Molecular Weight269.11 g/mol
Exact Mass267.99
IUPAC Name1-[(3E)-2-bromohexa-1,3,5-trien-3-yl]oxy-3-fluorobenzene
SMILESC=C/C=C(/Oc1cccc(F)c1)C(=C)Br
InChIInChI=1S/C12H10BrFO/c1-3-5-12(9(2)13)15-11-7-4-6-10(14)8-11/h3-8H,1-2H2/b12-5+
InChIKeyXJCZNNLOMTUAIV-LFYBBSHMSA-N
XLogP4.18
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.11
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3-fluorophenyl) prop-2-enoate
CID 21098293
ethane;(3E)-3-phenoxyhexa-1,3,5-trien-2-ol
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CID 143474773
1-fluoro-3-pent-2-en-2-yloxybenzene
CID 91541622
N-(2-bromoprop-2-enyl)-2-(3-fluorophenoxy)acetamide
CID 115594649
1-but-3-enoxy-3-fluorobenzene;methanol
CID 162380049
bis(3-fluorophenyl) hexanedioate
CID 91704929
1-fluoro-3-[(E)-2-methylbut-2-enoxy]benzene
CID 145145083
1-fluoro-3-pent-4-enoxybenzene
CID 64764365
2-[(3-fluorophenoxy)methyl]-N-methylprop-2-en-1-amine
CID 103066700
1,4-bis[3-(3-fluorophenoxy)phenoxy]benzene
CID 22338391
(3-fluorophenyl) 5-fluoro-2-(trifluoromethyl)benzoate
CID 91730871

Frequently Asked Questions

What is the IUPAC name of 1-[(3E)-2-bromohexa-1,3,5-trien-3-yl]oxy-3-fluorobenzene?
The IUPAC name of 1-[(3E)-2-bromohexa-1,3,5-trien-3-yl]oxy-3-fluorobenzene (CID 143215081) is 1-[(3E)-2-bromohexa-1,3,5-trien-3-yl]oxy-3-fluorobenzene.
What is the SMILES notation for 1-[(3E)-2-bromohexa-1,3,5-trien-3-yl]oxy-3-fluorobenzene?
The canonical SMILES for 1-[(3E)-2-bromohexa-1,3,5-trien-3-yl]oxy-3-fluorobenzene is C=C/C=C(/Oc1cccc(F)c1)C(=C)Br.
What is the InChIKey of 1-[(3E)-2-bromohexa-1,3,5-trien-3-yl]oxy-3-fluorobenzene?
The InChIKey is XJCZNNLOMTUAIV-LFYBBSHMSA-N. The full InChI is InChI=1S/C12H10BrFO/c1-3-5-12(9(2)13)15-11-7-4-6-10(14)8-11/h3-8H,1-2H2/b12-5+.
What are the key properties of 1-[(3E)-2-bromohexa-1,3,5-trien-3-yl]oxy-3-fluorobenzene?
1-[(3E)-2-bromohexa-1,3,5-trien-3-yl]oxy-3-fluorobenzene has a molecular weight of 269.11 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E)-2-bromohexa-1,3,5-trien-3-yl]oxy-3-fluorobenzene is sourced from PubChem (CID 143215081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).