N-tert-butyl-1-[2-(2-fluorooctoxy)phenyl]methanimine oxide

C19H30FNO2 — CID 87949828

IUPACN-tert-butyl-1-[2-(2-fluorooctoxy)phenyl]methanimine oxide
SMILESCCCCCCC(F)COc1ccccc1C=[N+]([O-])C(C)(C)C
InChIInChI=1S/C19H30FNO2/c1-5-6-7-8-12-17(20)15-23-18-13-10-9-11-16(18)14-21(22)19(2,3)4/h9-11,13-14,17H,5-8,12,15H2,1-4H3
InChIKeyKWGJZWCNLDGLNK-UHFFFAOYSA-N
MW323.45 g/mol
LogP5.10
Rot. Bonds9

About N-tert-butyl-1-[2-(2-fluorooctoxy)phenyl]methanimine oxide

N-tert-butyl-1-[2-(2-fluorooctoxy)phenyl]methanimine oxide (PubChem CID 87949828) has the molecular formula C19H30FNO2 and a molecular weight of 323.45 g/mol. Its IUPAC name is N-tert-butyl-1-[2-(2-fluorooctoxy)phenyl]methanimine oxide.

Molecular Properties

Compound NameN-tert-butyl-1-[2-(2-fluorooctoxy)phenyl]methanimine oxide
PubChem CID87949828
Molecular FormulaC19H30FNO2
Molecular Weight323.45 g/mol
Exact Mass323.23
IUPAC NameN-tert-butyl-1-[2-(2-fluorooctoxy)phenyl]methanimine oxide
SMILESCCCCCCC(F)COc1ccccc1C=[N+]([O-])C(C)(C)C
InChIInChI=1S/C19H30FNO2/c1-5-6-7-8-12-17(20)15-23-18-13-10-9-11-16(18)14-21(22)19(2,3)4/h9-11,13-14,17H,5-8,12,15H2,1-4H3
InChIKeyKWGJZWCNLDGLNK-UHFFFAOYSA-N
XLogP5.10
TPSA35.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.45
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Related Compounds

3-[2-(2-fluoropentadecoxy)phenyl]prop-2-ynoic acid
CID 54293761
1,2-difluoro-3-(2-fluorooctoxy)benzene
CID 57225933
1-(5-amino-2-hexoxyphenyl)-N-tert-butylmethanimine oxide
CID 177398057
[2-(2-fluorononoxy)phenyl]methyl-triphenylphosphanium bromide
CID 19870914
1-[2-[(E)-prop-1-enyl]phenoxy]tetradecan-2-ol
CID 155122599
2-[2-(3-oxopropyl)octoxy]benzaldehyde
CID 57292995
4-(2-fluorooctoxy)phenol
CID 14401559
1-[(2S)-2-fluorooctoxy]-4-(4-octoxyphenyl)benzene
CID 22844425
1-ethenyl-2-heptadecoxybenzene
CID 139672731
1-tert-butyl-2-heptoxybenzene
CID 64763672
N-tert-butyl-1-(2-ethylsulfonylphenyl)methanimine oxide
CID 46834734
2-fluoro-1-(2-fluorooctoxy)octane
CID 56992281

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-[2-(2-fluorooctoxy)phenyl]methanimine oxide?
The IUPAC name of N-tert-butyl-1-[2-(2-fluorooctoxy)phenyl]methanimine oxide (CID 87949828) is N-tert-butyl-1-[2-(2-fluorooctoxy)phenyl]methanimine oxide.
What is the SMILES notation for N-tert-butyl-1-[2-(2-fluorooctoxy)phenyl]methanimine oxide?
The canonical SMILES for N-tert-butyl-1-[2-(2-fluorooctoxy)phenyl]methanimine oxide is CCCCCCC(F)COc1ccccc1C=[N+]([O-])C(C)(C)C.
What is the InChIKey of N-tert-butyl-1-[2-(2-fluorooctoxy)phenyl]methanimine oxide?
The InChIKey is KWGJZWCNLDGLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30FNO2/c1-5-6-7-8-12-17(20)15-23-18-13-10-9-11-16(18)14-21(22)19(2,3)4/h9-11,13-14,17H,5-8,12,15H2,1-4H3.
What are the key properties of N-tert-butyl-1-[2-(2-fluorooctoxy)phenyl]methanimine oxide?
N-tert-butyl-1-[2-(2-fluorooctoxy)phenyl]methanimine oxide has a molecular weight of 323.45 g/mol, XLogP of 5.10, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-[2-(2-fluorooctoxy)phenyl]methanimine oxide is sourced from PubChem (CID 87949828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).