N-[(1Z)-1-(4-fluorophenyl)buta-1,3-dienyl]-4,4-dimethylpent-1-en-3-imine

C17H20FN — CID 170359902

IUPACN-[(1Z)-1-(4-fluorophenyl)buta-1,3-dienyl]-4,4-dimethylpent-1-en-3-imine
SMILESC=C/C=C(\N=C(/C=C)C(C)(C)C)c1ccc(F)cc1
InChIInChI=1S/C17H20FN/c1-6-8-15(13-9-11-14(18)12-10-13)19-16(7-2)17(3,4)5/h6-12H,1-2H2,3-5H3/b15-8-,19-16+
InChIKeyWVDVAZPVMIHGPM-BLBMTREDSA-N
MW257.35 g/mol
LogP5.03
Rot. Bonds4

About N-[(1Z)-1-(4-fluorophenyl)buta-1,3-dienyl]-4,4-dimethylpent-1-en-3-imine

N-[(1Z)-1-(4-fluorophenyl)buta-1,3-dienyl]-4,4-dimethylpent-1-en-3-imine (PubChem CID 170359902) has the molecular formula C17H20FN and a molecular weight of 257.35 g/mol. Its IUPAC name is N-[(1Z)-1-(4-fluorophenyl)buta-1,3-dienyl]-4,4-dimethylpent-1-en-3-imine.

Molecular Properties

Compound NameN-[(1Z)-1-(4-fluorophenyl)buta-1,3-dienyl]-4,4-dimethylpent-1-en-3-imine
PubChem CID170359902
Molecular FormulaC17H20FN
Molecular Weight257.35 g/mol
Exact Mass257.16
IUPAC NameN-[(1Z)-1-(4-fluorophenyl)buta-1,3-dienyl]-4,4-dimethylpent-1-en-3-imine
SMILESC=C/C=C(\N=C(/C=C)C(C)(C)C)c1ccc(F)cc1
InChIInChI=1S/C17H20FN/c1-6-8-15(13-9-11-14(18)12-10-13)19-16(7-2)17(3,4)5/h6-12H,1-2H2,3-5H3/b15-8-,19-16+
InChIKeyWVDVAZPVMIHGPM-BLBMTREDSA-N
XLogP5.03
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500257.35
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1Z)-1-(4-fluorophenyl)buta-1,3-dienyl]-4,4-dimethylpent-1-en-3-imine?
The IUPAC name of N-[(1Z)-1-(4-fluorophenyl)buta-1,3-dienyl]-4,4-dimethylpent-1-en-3-imine (CID 170359902) is N-[(1Z)-1-(4-fluorophenyl)buta-1,3-dienyl]-4,4-dimethylpent-1-en-3-imine.
What is the SMILES notation for N-[(1Z)-1-(4-fluorophenyl)buta-1,3-dienyl]-4,4-dimethylpent-1-en-3-imine?
The canonical SMILES for N-[(1Z)-1-(4-fluorophenyl)buta-1,3-dienyl]-4,4-dimethylpent-1-en-3-imine is C=C/C=C(\N=C(/C=C)C(C)(C)C)c1ccc(F)cc1.
What is the InChIKey of N-[(1Z)-1-(4-fluorophenyl)buta-1,3-dienyl]-4,4-dimethylpent-1-en-3-imine?
The InChIKey is WVDVAZPVMIHGPM-BLBMTREDSA-N. The full InChI is InChI=1S/C17H20FN/c1-6-8-15(13-9-11-14(18)12-10-13)19-16(7-2)17(3,4)5/h6-12H,1-2H2,3-5H3/b15-8-,19-16+.
What are the key properties of N-[(1Z)-1-(4-fluorophenyl)buta-1,3-dienyl]-4,4-dimethylpent-1-en-3-imine?
N-[(1Z)-1-(4-fluorophenyl)buta-1,3-dienyl]-4,4-dimethylpent-1-en-3-imine has a molecular weight of 257.35 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z)-1-(4-fluorophenyl)buta-1,3-dienyl]-4,4-dimethylpent-1-en-3-imine is sourced from PubChem (CID 170359902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).