4-[2,2-dimethyl-1-phenyl-3-(2,2,2-trifluoroethoxy)propyl]-N-[(2Z,4E)-4-fluorohepta-2,4,6-trienyl]-2-methanimidoylaniline

C27H30F4N2O — CID 143670874

IUPAC4-[2,2-dimethyl-1-phenyl-3-(2,2,2-trifluoroethoxy)propyl]-N-[(2Z,4E)-4-fluorohepta-2,4,6-trienyl]-2-methanimidoylaniline
SMILES[H]/N=C/c1cc(C(c2ccccc2)C(C)(C)COCC(F)(F)F)ccc1NC/C=C\C(F)=C/C=C
InChIInChI=1S/C27H30F4N2O/c1-4-9-23(28)12-8-15-33-24-14-13-21(16-22(24)17-32)25(20-10-6-5-7-11-20)26(2,3)18-34-19-27(29,30)31/h4-14,16-17,25,32-33H,1,15,18-19H2,2-3H3/b12-8-,23-9+,32-17+
InChIKeyACNWCFWFFVZFEP-UOZSXTFKSA-N
MW474.54 g/mol
LogP7.43
Rot. Bonds12

About 4-[2,2-dimethyl-1-phenyl-3-(2,2,2-trifluoroethoxy)propyl]-N-[(2Z,4E)-4-fluorohepta-2,4,6-trienyl]-2-methanimidoylaniline

4-[2,2-dimethyl-1-phenyl-3-(2,2,2-trifluoroethoxy)propyl]-N-[(2Z,4E)-4-fluorohepta-2,4,6-trienyl]-2-methanimidoylaniline (PubChem CID 143670874) has the molecular formula C27H30F4N2O and a molecular weight of 474.54 g/mol. Its IUPAC name is 4-[2,2-dimethyl-1-phenyl-3-(2,2,2-trifluoroethoxy)propyl]-N-[(2Z,4E)-4-fluorohepta-2,4,6-trienyl]-2-methanimidoylaniline.

Molecular Properties

Compound Name4-[2,2-dimethyl-1-phenyl-3-(2,2,2-trifluoroethoxy)propyl]-N-[(2Z,4E)-4-fluorohepta-2,4,6-trienyl]-2-methanimidoylaniline
PubChem CID143670874
Molecular FormulaC27H30F4N2O
Molecular Weight474.54 g/mol
Exact Mass474.23
IUPAC Name4-[2,2-dimethyl-1-phenyl-3-(2,2,2-trifluoroethoxy)propyl]-N-[(2Z,4E)-4-fluorohepta-2,4,6-trienyl]-2-methanimidoylaniline
SMILES[H]/N=C/c1cc(C(c2ccccc2)C(C)(C)COCC(F)(F)F)ccc1NC/C=C\C(F)=C/C=C
InChIInChI=1S/C27H30F4N2O/c1-4-9-23(28)12-8-15-33-24-14-13-21(16-22(24)17-32)25(20-10-6-5-7-11-20)26(2,3)18-34-19-27(29,30)31/h4-14,16-17,25,32-33H,1,15,18-19H2,2-3H3/b12-8-,23-9+,32-17+
InChIKeyACNWCFWFFVZFEP-UOZSXTFKSA-N
XLogP7.43
TPSA45.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.54
LogP ≤ 57.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 4-[2,2-dimethyl-1-phenyl-3-(2,2,2-trifluoroethoxy)propyl]-N-[(2Z,4E)-4-fluorohepta-2,4,6-trienyl]-2-methanimidoylaniline?
The IUPAC name of 4-[2,2-dimethyl-1-phenyl-3-(2,2,2-trifluoroethoxy)propyl]-N-[(2Z,4E)-4-fluorohepta-2,4,6-trienyl]-2-methanimidoylaniline (CID 143670874) is 4-[2,2-dimethyl-1-phenyl-3-(2,2,2-trifluoroethoxy)propyl]-N-[(2Z,4E)-4-fluorohepta-2,4,6-trienyl]-2-methanimidoylaniline.
What is the SMILES notation for 4-[2,2-dimethyl-1-phenyl-3-(2,2,2-trifluoroethoxy)propyl]-N-[(2Z,4E)-4-fluorohepta-2,4,6-trienyl]-2-methanimidoylaniline?
The canonical SMILES for 4-[2,2-dimethyl-1-phenyl-3-(2,2,2-trifluoroethoxy)propyl]-N-[(2Z,4E)-4-fluorohepta-2,4,6-trienyl]-2-methanimidoylaniline is [H]/N=C/c1cc(C(c2ccccc2)C(C)(C)COCC(F)(F)F)ccc1NC/C=C\C(F)=C/C=C.
What is the InChIKey of 4-[2,2-dimethyl-1-phenyl-3-(2,2,2-trifluoroethoxy)propyl]-N-[(2Z,4E)-4-fluorohepta-2,4,6-trienyl]-2-methanimidoylaniline?
The InChIKey is ACNWCFWFFVZFEP-UOZSXTFKSA-N. The full InChI is InChI=1S/C27H30F4N2O/c1-4-9-23(28)12-8-15-33-24-14-13-21(16-22(24)17-32)25(20-10-6-5-7-11-20)26(2,3)18-34-19-27(29,30)31/h4-14,16-17,25,32-33H,1,15,18-19H2,2-3H3/b12-8-,23-9+,32-17+.
What are the key properties of 4-[2,2-dimethyl-1-phenyl-3-(2,2,2-trifluoroethoxy)propyl]-N-[(2Z,4E)-4-fluorohepta-2,4,6-trienyl]-2-methanimidoylaniline?
4-[2,2-dimethyl-1-phenyl-3-(2,2,2-trifluoroethoxy)propyl]-N-[(2Z,4E)-4-fluorohepta-2,4,6-trienyl]-2-methanimidoylaniline has a molecular weight of 474.54 g/mol, XLogP of 7.43, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-dimethyl-1-phenyl-3-(2,2,2-trifluoroethoxy)propyl]-N-[(2Z,4E)-4-fluorohepta-2,4,6-trienyl]-2-methanimidoylaniline is sourced from PubChem (CID 143670874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).