N-[(E)-1-[4-(trifluoromethyl)phenyl]hex-1-enyl]fluoren-9-imine oxide

C26H22F3NO — CID 134946805

IUPACN-[(E)-1-[4-(trifluoromethyl)phenyl]hex-1-enyl]fluoren-9-imine oxide
SMILESCCCC/C=C(\c1ccc(C(F)(F)F)cc1)[N+]([O-])=C1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H22F3NO/c1-2-3-4-13-24(18-14-16-19(17-15-18)26(27,28)29)30(31)25-22-11-7-5-9-20(22)21-10-6-8-12-23(21)25/h5-17H,2-4H2,1H3/b24-13+
InChIKeyUJUBDIBYMOCNQF-ZMOGYAJESA-N
MW421.46 g/mol
LogP7.26
Rot. Bonds5

About N-[(E)-1-[4-(trifluoromethyl)phenyl]hex-1-enyl]fluoren-9-imine oxide

N-[(E)-1-[4-(trifluoromethyl)phenyl]hex-1-enyl]fluoren-9-imine oxide (PubChem CID 134946805) has the molecular formula C26H22F3NO and a molecular weight of 421.46 g/mol. Its IUPAC name is N-[(E)-1-[4-(trifluoromethyl)phenyl]hex-1-enyl]fluoren-9-imine oxide.

Molecular Properties

Compound NameN-[(E)-1-[4-(trifluoromethyl)phenyl]hex-1-enyl]fluoren-9-imine oxide
PubChem CID134946805
Molecular FormulaC26H22F3NO
Molecular Weight421.46 g/mol
Exact Mass421.17
IUPAC NameN-[(E)-1-[4-(trifluoromethyl)phenyl]hex-1-enyl]fluoren-9-imine oxide
SMILESCCCC/C=C(\c1ccc(C(F)(F)F)cc1)[N+]([O-])=C1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H22F3NO/c1-2-3-4-13-24(18-14-16-19(17-15-18)26(27,28)29)30(31)25-22-11-7-5-9-20(22)21-10-6-8-12-23(21)25/h5-17H,2-4H2,1H3/b24-13+
InChIKeyUJUBDIBYMOCNQF-ZMOGYAJESA-N
XLogP7.26
TPSA26.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.46
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-[4-(trifluoromethyl)phenyl]hex-1-enyl]fluoren-9-imine oxide?
The IUPAC name of N-[(E)-1-[4-(trifluoromethyl)phenyl]hex-1-enyl]fluoren-9-imine oxide (CID 134946805) is N-[(E)-1-[4-(trifluoromethyl)phenyl]hex-1-enyl]fluoren-9-imine oxide.
What is the SMILES notation for N-[(E)-1-[4-(trifluoromethyl)phenyl]hex-1-enyl]fluoren-9-imine oxide?
The canonical SMILES for N-[(E)-1-[4-(trifluoromethyl)phenyl]hex-1-enyl]fluoren-9-imine oxide is CCCC/C=C(\c1ccc(C(F)(F)F)cc1)[N+]([O-])=C1c2ccccc2-c2ccccc21.
What is the InChIKey of N-[(E)-1-[4-(trifluoromethyl)phenyl]hex-1-enyl]fluoren-9-imine oxide?
The InChIKey is UJUBDIBYMOCNQF-ZMOGYAJESA-N. The full InChI is InChI=1S/C26H22F3NO/c1-2-3-4-13-24(18-14-16-19(17-15-18)26(27,28)29)30(31)25-22-11-7-5-9-20(22)21-10-6-8-12-23(21)25/h5-17H,2-4H2,1H3/b24-13+.
What are the key properties of N-[(E)-1-[4-(trifluoromethyl)phenyl]hex-1-enyl]fluoren-9-imine oxide?
N-[(E)-1-[4-(trifluoromethyl)phenyl]hex-1-enyl]fluoren-9-imine oxide has a molecular weight of 421.46 g/mol, XLogP of 7.26, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-[4-(trifluoromethyl)phenyl]hex-1-enyl]fluoren-9-imine oxide is sourced from PubChem (CID 134946805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).