N-[(2Z,5E)-5-fluoroocta-2,5-dienyl]-2-methanimidoyl-4-methoxyaniline

C16H21FN2O — CID 143701059

IUPACN-[(2Z,5E)-5-fluoroocta-2,5-dienyl]-2-methanimidoyl-4-methoxyaniline
SMILES[H]/N=C/c1cc(OC)ccc1NC/C=C\C/C(F)=C\CC
InChIInChI=1S/C16H21FN2O/c1-3-6-14(17)7-4-5-10-19-16-9-8-15(20-2)11-13(16)12-18/h4-6,8-9,11-12,18-19H,3,7,10H2,1-2H3/b5-4-,14-6+,18-12+
InChIKeyLBFMKIGRPPVSGK-HYULCXRNSA-N
MW276.36 g/mol
LogP4.31
Rot. Bonds8

About N-[(2Z,5E)-5-fluoroocta-2,5-dienyl]-2-methanimidoyl-4-methoxyaniline

N-[(2Z,5E)-5-fluoroocta-2,5-dienyl]-2-methanimidoyl-4-methoxyaniline (PubChem CID 143701059) has the molecular formula C16H21FN2O and a molecular weight of 276.36 g/mol. Its IUPAC name is N-[(2Z,5E)-5-fluoroocta-2,5-dienyl]-2-methanimidoyl-4-methoxyaniline.

Molecular Properties

Compound NameN-[(2Z,5E)-5-fluoroocta-2,5-dienyl]-2-methanimidoyl-4-methoxyaniline
PubChem CID143701059
Molecular FormulaC16H21FN2O
Molecular Weight276.36 g/mol
Exact Mass276.16
IUPAC NameN-[(2Z,5E)-5-fluoroocta-2,5-dienyl]-2-methanimidoyl-4-methoxyaniline
SMILES[H]/N=C/c1cc(OC)ccc1NC/C=C\C/C(F)=C\CC
InChIInChI=1S/C16H21FN2O/c1-3-6-14(17)7-4-5-10-19-16-9-8-15(20-2)11-13(16)12-18/h4-6,8-9,11-12,18-19H,3,7,10H2,1-2H3/b5-4-,14-6+,18-12+
InChIKeyLBFMKIGRPPVSGK-HYULCXRNSA-N
XLogP4.31
TPSA45.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2Z,5E)-5-fluoroocta-2,5-dienyl]-2-methanimidoyl-4-methoxyaniline?
The IUPAC name of N-[(2Z,5E)-5-fluoroocta-2,5-dienyl]-2-methanimidoyl-4-methoxyaniline (CID 143701059) is N-[(2Z,5E)-5-fluoroocta-2,5-dienyl]-2-methanimidoyl-4-methoxyaniline.
What is the SMILES notation for N-[(2Z,5E)-5-fluoroocta-2,5-dienyl]-2-methanimidoyl-4-methoxyaniline?
The canonical SMILES for N-[(2Z,5E)-5-fluoroocta-2,5-dienyl]-2-methanimidoyl-4-methoxyaniline is [H]/N=C/c1cc(OC)ccc1NC/C=C\C/C(F)=C\CC.
What is the InChIKey of N-[(2Z,5E)-5-fluoroocta-2,5-dienyl]-2-methanimidoyl-4-methoxyaniline?
The InChIKey is LBFMKIGRPPVSGK-HYULCXRNSA-N. The full InChI is InChI=1S/C16H21FN2O/c1-3-6-14(17)7-4-5-10-19-16-9-8-15(20-2)11-13(16)12-18/h4-6,8-9,11-12,18-19H,3,7,10H2,1-2H3/b5-4-,14-6+,18-12+.
What are the key properties of N-[(2Z,5E)-5-fluoroocta-2,5-dienyl]-2-methanimidoyl-4-methoxyaniline?
N-[(2Z,5E)-5-fluoroocta-2,5-dienyl]-2-methanimidoyl-4-methoxyaniline has a molecular weight of 276.36 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2Z,5E)-5-fluoroocta-2,5-dienyl]-2-methanimidoyl-4-methoxyaniline is sourced from PubChem (CID 143701059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).