(2Z,7E)-5-fluoro-2-methyl-4-N-(3-methylbutan-2-yl)cyclonona-2,5,7-triene-1,4-diimine

C15H21FN2 — CID 123686606

IUPAC(2Z,7E)-5-fluoro-2-methyl-4-N-(3-methylbutan-2-yl)cyclonona-2,5,7-triene-1,4-diimine
SMILES[H]/N=C1C/C=C/C=C(F)C(=N\C(C)C(C)C)\C=C\1C
InChIInChI=1S/C15H21FN2/c1-10(2)12(4)18-15-9-11(3)14(17)8-6-5-7-13(15)16/h5-7,9-10,12,17H,8H2,1-4H3/b6-5+,11-9+,13-7?,17-14+,18-15-
InChIKeyCPPXEOHEBNGOSN-NMUZZUIHSA-N
MW248.34 g/mol
LogP4.25
Rot. Bonds2

About (2Z,7E)-5-fluoro-2-methyl-4-N-(3-methylbutan-2-yl)cyclonona-2,5,7-triene-1,4-diimine

(2Z,7E)-5-fluoro-2-methyl-4-N-(3-methylbutan-2-yl)cyclonona-2,5,7-triene-1,4-diimine (PubChem CID 123686606) has the molecular formula C15H21FN2 and a molecular weight of 248.34 g/mol. Its IUPAC name is (2Z,7E)-5-fluoro-2-methyl-4-N-(3-methylbutan-2-yl)cyclonona-2,5,7-triene-1,4-diimine.

Molecular Properties

Compound Name(2Z,7E)-5-fluoro-2-methyl-4-N-(3-methylbutan-2-yl)cyclonona-2,5,7-triene-1,4-diimine
PubChem CID123686606
Molecular FormulaC15H21FN2
Molecular Weight248.34 g/mol
Exact Mass248.17
IUPAC Name(2Z,7E)-5-fluoro-2-methyl-4-N-(3-methylbutan-2-yl)cyclonona-2,5,7-triene-1,4-diimine
SMILES[H]/N=C1C/C=C/C=C(F)C(=N\C(C)C(C)C)\C=C\1C
InChIInChI=1S/C15H21FN2/c1-10(2)12(4)18-15-9-11(3)14(17)8-6-5-7-13(15)16/h5-7,9-10,12,17H,8H2,1-4H3/b6-5+,11-9+,13-7?,17-14+,18-15-
InChIKeyCPPXEOHEBNGOSN-NMUZZUIHSA-N
XLogP4.25
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z,7E)-5-fluoro-2-methyl-4-N-(3-methylbutan-2-yl)cyclonona-2,5,7-triene-1,4-diimine?
The IUPAC name of (2Z,7E)-5-fluoro-2-methyl-4-N-(3-methylbutan-2-yl)cyclonona-2,5,7-triene-1,4-diimine (CID 123686606) is (2Z,7E)-5-fluoro-2-methyl-4-N-(3-methylbutan-2-yl)cyclonona-2,5,7-triene-1,4-diimine.
What is the SMILES notation for (2Z,7E)-5-fluoro-2-methyl-4-N-(3-methylbutan-2-yl)cyclonona-2,5,7-triene-1,4-diimine?
The canonical SMILES for (2Z,7E)-5-fluoro-2-methyl-4-N-(3-methylbutan-2-yl)cyclonona-2,5,7-triene-1,4-diimine is [H]/N=C1C/C=C/C=C(F)C(=N\C(C)C(C)C)\C=C\1C.
What is the InChIKey of (2Z,7E)-5-fluoro-2-methyl-4-N-(3-methylbutan-2-yl)cyclonona-2,5,7-triene-1,4-diimine?
The InChIKey is CPPXEOHEBNGOSN-NMUZZUIHSA-N. The full InChI is InChI=1S/C15H21FN2/c1-10(2)12(4)18-15-9-11(3)14(17)8-6-5-7-13(15)16/h5-7,9-10,12,17H,8H2,1-4H3/b6-5+,11-9+,13-7?,17-14+,18-15-.
What are the key properties of (2Z,7E)-5-fluoro-2-methyl-4-N-(3-methylbutan-2-yl)cyclonona-2,5,7-triene-1,4-diimine?
(2Z,7E)-5-fluoro-2-methyl-4-N-(3-methylbutan-2-yl)cyclonona-2,5,7-triene-1,4-diimine has a molecular weight of 248.34 g/mol, XLogP of 4.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,7E)-5-fluoro-2-methyl-4-N-(3-methylbutan-2-yl)cyclonona-2,5,7-triene-1,4-diimine is sourced from PubChem (CID 123686606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).