3-[(1Z,3Z)-5-bromo-1-fluorohexa-1,3,5-trienyl]-1-butylpyrrolidine-2-carbaldehyde

C15H21BrFNO — CID 138646840

IUPAC3-[(1Z,3Z)-5-bromo-1-fluorohexa-1,3,5-trienyl]-1-butylpyrrolidine-2-carbaldehyde
SMILESC=C(Br)/C=C\C=C(/F)C1CCN(CCCC)C1C=O
InChIInChI=1S/C15H21BrFNO/c1-3-4-9-18-10-8-13(15(18)11-19)14(17)7-5-6-12(2)16/h5-7,11,13,15H,2-4,8-10H2,1H3/b6-5-,14-7-
InChIKeyVZAUROSLJJZBBB-GXMXSVIJSA-N
MW330.24 g/mol
LogP3.99
Rot. Bonds7

About 3-[(1Z,3Z)-5-bromo-1-fluorohexa-1,3,5-trienyl]-1-butylpyrrolidine-2-carbaldehyde

3-[(1Z,3Z)-5-bromo-1-fluorohexa-1,3,5-trienyl]-1-butylpyrrolidine-2-carbaldehyde (PubChem CID 138646840) has the molecular formula C15H21BrFNO and a molecular weight of 330.24 g/mol. Its IUPAC name is 3-[(1Z,3Z)-5-bromo-1-fluorohexa-1,3,5-trienyl]-1-butylpyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name3-[(1Z,3Z)-5-bromo-1-fluorohexa-1,3,5-trienyl]-1-butylpyrrolidine-2-carbaldehyde
PubChem CID138646840
Molecular FormulaC15H21BrFNO
Molecular Weight330.24 g/mol
Exact Mass329.08
IUPAC Name3-[(1Z,3Z)-5-bromo-1-fluorohexa-1,3,5-trienyl]-1-butylpyrrolidine-2-carbaldehyde
SMILESC=C(Br)/C=C\C=C(/F)C1CCN(CCCC)C1C=O
InChIInChI=1S/C15H21BrFNO/c1-3-4-9-18-10-8-13(15(18)11-19)14(17)7-5-6-12(2)16/h5-7,11,13,15H,2-4,8-10H2,1H3/b6-5-,14-7-
InChIKeyVZAUROSLJJZBBB-GXMXSVIJSA-N
XLogP3.99
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.24
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-[(1Z,3Z)-5-bromo-1-fluorohexa-1,3,5-trienyl]-1-butylpyrrolidine-2-carbaldehyde?
The IUPAC name of 3-[(1Z,3Z)-5-bromo-1-fluorohexa-1,3,5-trienyl]-1-butylpyrrolidine-2-carbaldehyde (CID 138646840) is 3-[(1Z,3Z)-5-bromo-1-fluorohexa-1,3,5-trienyl]-1-butylpyrrolidine-2-carbaldehyde.
What is the SMILES notation for 3-[(1Z,3Z)-5-bromo-1-fluorohexa-1,3,5-trienyl]-1-butylpyrrolidine-2-carbaldehyde?
The canonical SMILES for 3-[(1Z,3Z)-5-bromo-1-fluorohexa-1,3,5-trienyl]-1-butylpyrrolidine-2-carbaldehyde is C=C(Br)/C=C\C=C(/F)C1CCN(CCCC)C1C=O.
What is the InChIKey of 3-[(1Z,3Z)-5-bromo-1-fluorohexa-1,3,5-trienyl]-1-butylpyrrolidine-2-carbaldehyde?
The InChIKey is VZAUROSLJJZBBB-GXMXSVIJSA-N. The full InChI is InChI=1S/C15H21BrFNO/c1-3-4-9-18-10-8-13(15(18)11-19)14(17)7-5-6-12(2)16/h5-7,11,13,15H,2-4,8-10H2,1H3/b6-5-,14-7-.
What are the key properties of 3-[(1Z,3Z)-5-bromo-1-fluorohexa-1,3,5-trienyl]-1-butylpyrrolidine-2-carbaldehyde?
3-[(1Z,3Z)-5-bromo-1-fluorohexa-1,3,5-trienyl]-1-butylpyrrolidine-2-carbaldehyde has a molecular weight of 330.24 g/mol, XLogP of 3.99, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1Z,3Z)-5-bromo-1-fluorohexa-1,3,5-trienyl]-1-butylpyrrolidine-2-carbaldehyde is sourced from PubChem (CID 138646840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).