3-[(1E,3Z,5Z)-1-(4-fluorophenyl)-2-methylhepta-1,3,5-trienyl]iminobut-1-en-2-amine

C18H21FN2 — CID 143721783

IUPAC3-[(1E,3Z,5Z)-1-(4-fluorophenyl)-2-methylhepta-1,3,5-trienyl]iminobut-1-en-2-amine
SMILESC=C(N)/C(C)=N/C(=C(C)/C=C\C=C/C)c1ccc(F)cc1
InChIInChI=1S/C18H21FN2/c1-5-6-7-8-13(2)18(21-15(4)14(3)20)16-9-11-17(19)12-10-16/h5-12H,3,20H2,1-2,4H3/b6-5-,8-7-,18-13+,21-15+
InChIKeyOSXNYSDHSSYJLQ-UMCLMIKBSA-N
MW284.38 g/mol
LogP4.62
Rot. Bonds5

About 3-[(1E,3Z,5Z)-1-(4-fluorophenyl)-2-methylhepta-1,3,5-trienyl]iminobut-1-en-2-amine

3-[(1E,3Z,5Z)-1-(4-fluorophenyl)-2-methylhepta-1,3,5-trienyl]iminobut-1-en-2-amine (PubChem CID 143721783) has the molecular formula C18H21FN2 and a molecular weight of 284.38 g/mol. Its IUPAC name is 3-[(1E,3Z,5Z)-1-(4-fluorophenyl)-2-methylhepta-1,3,5-trienyl]iminobut-1-en-2-amine.

Molecular Properties

Compound Name3-[(1E,3Z,5Z)-1-(4-fluorophenyl)-2-methylhepta-1,3,5-trienyl]iminobut-1-en-2-amine
PubChem CID143721783
Molecular FormulaC18H21FN2
Molecular Weight284.38 g/mol
Exact Mass284.17
IUPAC Name3-[(1E,3Z,5Z)-1-(4-fluorophenyl)-2-methylhepta-1,3,5-trienyl]iminobut-1-en-2-amine
SMILESC=C(N)/C(C)=N/C(=C(C)/C=C\C=C/C)c1ccc(F)cc1
InChIInChI=1S/C18H21FN2/c1-5-6-7-8-13(2)18(21-15(4)14(3)20)16-9-11-17(19)12-10-16/h5-12H,3,20H2,1-2,4H3/b6-5-,8-7-,18-13+,21-15+
InChIKeyOSXNYSDHSSYJLQ-UMCLMIKBSA-N
XLogP4.62
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-[(1E,3Z,5Z)-1-(4-fluorophenyl)-2-methylhepta-1,3,5-trienyl]iminobut-1-en-2-amine?
The IUPAC name of 3-[(1E,3Z,5Z)-1-(4-fluorophenyl)-2-methylhepta-1,3,5-trienyl]iminobut-1-en-2-amine (CID 143721783) is 3-[(1E,3Z,5Z)-1-(4-fluorophenyl)-2-methylhepta-1,3,5-trienyl]iminobut-1-en-2-amine.
What is the SMILES notation for 3-[(1E,3Z,5Z)-1-(4-fluorophenyl)-2-methylhepta-1,3,5-trienyl]iminobut-1-en-2-amine?
The canonical SMILES for 3-[(1E,3Z,5Z)-1-(4-fluorophenyl)-2-methylhepta-1,3,5-trienyl]iminobut-1-en-2-amine is C=C(N)/C(C)=N/C(=C(C)/C=C\C=C/C)c1ccc(F)cc1.
What is the InChIKey of 3-[(1E,3Z,5Z)-1-(4-fluorophenyl)-2-methylhepta-1,3,5-trienyl]iminobut-1-en-2-amine?
The InChIKey is OSXNYSDHSSYJLQ-UMCLMIKBSA-N. The full InChI is InChI=1S/C18H21FN2/c1-5-6-7-8-13(2)18(21-15(4)14(3)20)16-9-11-17(19)12-10-16/h5-12H,3,20H2,1-2,4H3/b6-5-,8-7-,18-13+,21-15+.
What are the key properties of 3-[(1E,3Z,5Z)-1-(4-fluorophenyl)-2-methylhepta-1,3,5-trienyl]iminobut-1-en-2-amine?
3-[(1E,3Z,5Z)-1-(4-fluorophenyl)-2-methylhepta-1,3,5-trienyl]iminobut-1-en-2-amine has a molecular weight of 284.38 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1E,3Z,5Z)-1-(4-fluorophenyl)-2-methylhepta-1,3,5-trienyl]iminobut-1-en-2-amine is sourced from PubChem (CID 143721783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).