1-[(1E)-buta-1,3-dienyl]-2-fluorobenzene;2-fluorobenzaldehyde;tributyl(prop-2-enyl)phosphanium;hydrobromide

C32H47BrF2OP+ — CID 162133277

IUPAC1-[(1E)-buta-1,3-dienyl]-2-fluorobenzene;2-fluorobenzaldehyde;tributyl(prop-2-enyl)phosphanium;hydrobromide
SMILESBr.C=C/C=C/c1ccccc1F.C=CC[P+](CCCC)(CCCC)CCCC.O=Cc1ccccc1F
InChIInChI=1S/C15H32P.C10H9F.C7H5FO.BrH/c1-5-9-13-16(12-8-4,14-10-6-2)15-11-7-3;1-2-3-6-9-7-4-5-8-10(9)11;8-7-4-2-1-3-6(7)5-9;/h8H,4-7,9-15H2,1-3H3;2-8H,1H2;1-5H;1H/q+1;;;/b;6-3+;;
InChIKeyYHWGZNHCHUJDSG-PQOMQPEBSA-N
MW596.60 g/mol
LogP10.83
Rot. Bonds14

About 1-[(1E)-buta-1,3-dienyl]-2-fluorobenzene;2-fluorobenzaldehyde;tributyl(prop-2-enyl)phosphanium;hydrobromide

1-[(1E)-buta-1,3-dienyl]-2-fluorobenzene;2-fluorobenzaldehyde;tributyl(prop-2-enyl)phosphanium;hydrobromide (PubChem CID 162133277) has the molecular formula C32H47BrF2OP+ and a molecular weight of 596.60 g/mol. Its IUPAC name is 1-[(1E)-buta-1,3-dienyl]-2-fluorobenzene;2-fluorobenzaldehyde;tributyl(prop-2-enyl)phosphanium;hydrobromide.

Molecular Properties

Compound Name1-[(1E)-buta-1,3-dienyl]-2-fluorobenzene;2-fluorobenzaldehyde;tributyl(prop-2-enyl)phosphanium;hydrobromide
PubChem CID162133277
Molecular FormulaC32H47BrF2OP+
Molecular Weight596.60 g/mol
Exact Mass595.25
IUPAC Name1-[(1E)-buta-1,3-dienyl]-2-fluorobenzene;2-fluorobenzaldehyde;tributyl(prop-2-enyl)phosphanium;hydrobromide
SMILESBr.C=C/C=C/c1ccccc1F.C=CC[P+](CCCC)(CCCC)CCCC.O=Cc1ccccc1F
InChIInChI=1S/C15H32P.C10H9F.C7H5FO.BrH/c1-5-9-13-16(12-8-4,14-10-6-2)15-11-7-3;1-2-3-6-9-7-4-5-8-10(9)11;8-7-4-2-1-3-6(7)5-9;/h8H,4-7,9-15H2,1-3H3;2-8H,1H2;1-5H;1H/q+1;;;/b;6-3+;;
InChIKeyYHWGZNHCHUJDSG-PQOMQPEBSA-N
XLogP10.83
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.60
LogP ≤ 510.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 175542681
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CID 134965025

Frequently Asked Questions

What is the IUPAC name of 1-[(1E)-buta-1,3-dienyl]-2-fluorobenzene;2-fluorobenzaldehyde;tributyl(prop-2-enyl)phosphanium;hydrobromide?
The IUPAC name of 1-[(1E)-buta-1,3-dienyl]-2-fluorobenzene;2-fluorobenzaldehyde;tributyl(prop-2-enyl)phosphanium;hydrobromide (CID 162133277) is 1-[(1E)-buta-1,3-dienyl]-2-fluorobenzene;2-fluorobenzaldehyde;tributyl(prop-2-enyl)phosphanium;hydrobromide.
What is the SMILES notation for 1-[(1E)-buta-1,3-dienyl]-2-fluorobenzene;2-fluorobenzaldehyde;tributyl(prop-2-enyl)phosphanium;hydrobromide?
The canonical SMILES for 1-[(1E)-buta-1,3-dienyl]-2-fluorobenzene;2-fluorobenzaldehyde;tributyl(prop-2-enyl)phosphanium;hydrobromide is Br.C=C/C=C/c1ccccc1F.C=CC[P+](CCCC)(CCCC)CCCC.O=Cc1ccccc1F.
What is the InChIKey of 1-[(1E)-buta-1,3-dienyl]-2-fluorobenzene;2-fluorobenzaldehyde;tributyl(prop-2-enyl)phosphanium;hydrobromide?
The InChIKey is YHWGZNHCHUJDSG-PQOMQPEBSA-N. The full InChI is InChI=1S/C15H32P.C10H9F.C7H5FO.BrH/c1-5-9-13-16(12-8-4,14-10-6-2)15-11-7-3;1-2-3-6-9-7-4-5-8-10(9)11;8-7-4-2-1-3-6(7)5-9;/h8H,4-7,9-15H2,1-3H3;2-8H,1H2;1-5H;1H/q+1;;;/b;6-3+;;.
What are the key properties of 1-[(1E)-buta-1,3-dienyl]-2-fluorobenzene;2-fluorobenzaldehyde;tributyl(prop-2-enyl)phosphanium;hydrobromide?
1-[(1E)-buta-1,3-dienyl]-2-fluorobenzene;2-fluorobenzaldehyde;tributyl(prop-2-enyl)phosphanium;hydrobromide has a molecular weight of 596.60 g/mol, XLogP of 10.83, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1E)-buta-1,3-dienyl]-2-fluorobenzene;2-fluorobenzaldehyde;tributyl(prop-2-enyl)phosphanium;hydrobromide is sourced from PubChem (CID 162133277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).