1-butyl-3-[(1Z,3E)-5-chloro-1,4-difluorohexa-1,3,5-trienyl]pyrrolidine-2-carbaldehyde

C15H20ClF2NO — CID 138646845

IUPAC1-butyl-3-[(1Z,3E)-5-chloro-1,4-difluorohexa-1,3,5-trienyl]pyrrolidine-2-carbaldehyde
SMILESC=C(Cl)/C(F)=C\C=C(/F)C1CCN(CCCC)C1C=O
InChIInChI=1S/C15H20ClF2NO/c1-3-4-8-19-9-7-12(15(19)10-20)14(18)6-5-13(17)11(2)16/h5-6,10,12,15H,2-4,7-9H2,1H3/b13-5+,14-6-
InChIKeyIURSFHRTRZXVFE-LSMSNJBFSA-N
MW303.78 g/mol
LogP4.14
Rot. Bonds7

About 1-butyl-3-[(1Z,3E)-5-chloro-1,4-difluorohexa-1,3,5-trienyl]pyrrolidine-2-carbaldehyde

1-butyl-3-[(1Z,3E)-5-chloro-1,4-difluorohexa-1,3,5-trienyl]pyrrolidine-2-carbaldehyde (PubChem CID 138646845) has the molecular formula C15H20ClF2NO and a molecular weight of 303.78 g/mol. Its IUPAC name is 1-butyl-3-[(1Z,3E)-5-chloro-1,4-difluorohexa-1,3,5-trienyl]pyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name1-butyl-3-[(1Z,3E)-5-chloro-1,4-difluorohexa-1,3,5-trienyl]pyrrolidine-2-carbaldehyde
PubChem CID138646845
Molecular FormulaC15H20ClF2NO
Molecular Weight303.78 g/mol
Exact Mass303.12
IUPAC Name1-butyl-3-[(1Z,3E)-5-chloro-1,4-difluorohexa-1,3,5-trienyl]pyrrolidine-2-carbaldehyde
SMILESC=C(Cl)/C(F)=C\C=C(/F)C1CCN(CCCC)C1C=O
InChIInChI=1S/C15H20ClF2NO/c1-3-4-8-19-9-7-12(15(19)10-20)14(18)6-5-13(17)11(2)16/h5-6,10,12,15H,2-4,7-9H2,1H3/b13-5+,14-6-
InChIKeyIURSFHRTRZXVFE-LSMSNJBFSA-N
XLogP4.14
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.78
LogP ≤ 54.14
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 1-butyl-3-[(1Z,3E)-5-chloro-1,4-difluorohexa-1,3,5-trienyl]pyrrolidine-2-carbaldehyde?
The IUPAC name of 1-butyl-3-[(1Z,3E)-5-chloro-1,4-difluorohexa-1,3,5-trienyl]pyrrolidine-2-carbaldehyde (CID 138646845) is 1-butyl-3-[(1Z,3E)-5-chloro-1,4-difluorohexa-1,3,5-trienyl]pyrrolidine-2-carbaldehyde.
What is the SMILES notation for 1-butyl-3-[(1Z,3E)-5-chloro-1,4-difluorohexa-1,3,5-trienyl]pyrrolidine-2-carbaldehyde?
The canonical SMILES for 1-butyl-3-[(1Z,3E)-5-chloro-1,4-difluorohexa-1,3,5-trienyl]pyrrolidine-2-carbaldehyde is C=C(Cl)/C(F)=C\C=C(/F)C1CCN(CCCC)C1C=O.
What is the InChIKey of 1-butyl-3-[(1Z,3E)-5-chloro-1,4-difluorohexa-1,3,5-trienyl]pyrrolidine-2-carbaldehyde?
The InChIKey is IURSFHRTRZXVFE-LSMSNJBFSA-N. The full InChI is InChI=1S/C15H20ClF2NO/c1-3-4-8-19-9-7-12(15(19)10-20)14(18)6-5-13(17)11(2)16/h5-6,10,12,15H,2-4,7-9H2,1H3/b13-5+,14-6-.
What are the key properties of 1-butyl-3-[(1Z,3E)-5-chloro-1,4-difluorohexa-1,3,5-trienyl]pyrrolidine-2-carbaldehyde?
1-butyl-3-[(1Z,3E)-5-chloro-1,4-difluorohexa-1,3,5-trienyl]pyrrolidine-2-carbaldehyde has a molecular weight of 303.78 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(1Z,3E)-5-chloro-1,4-difluorohexa-1,3,5-trienyl]pyrrolidine-2-carbaldehyde is sourced from PubChem (CID 138646845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).