[(E)-benzylideneamino] (2,3,4,5,6-pentafluorophenyl)methyl carbonate

C15H8F5NO3 — CID 139042555

IUPAC[(E)-benzylideneamino] (2,3,4,5,6-pentafluorophenyl)methyl carbonate
SMILESO=C(OCc1c(F)c(F)c(F)c(F)c1F)O/N=C/c1ccccc1
InChIInChI=1S/C15H8F5NO3/c16-10-9(11(17)13(19)14(20)12(10)18)7-23-15(22)24-21-6-8-4-2-1-3-5-8/h1-6H,7H2/b21-6+
InChIKeyURQASTFVOVSFCG-AERZKKPOSA-N
MW345.22 g/mol
LogP4.07
Rot. Bonds4

About [(E)-benzylideneamino] (2,3,4,5,6-pentafluorophenyl)methyl carbonate

[(E)-benzylideneamino] (2,3,4,5,6-pentafluorophenyl)methyl carbonate (PubChem CID 139042555) has the molecular formula C15H8F5NO3 and a molecular weight of 345.22 g/mol. Its IUPAC name is [(E)-benzylideneamino] (2,3,4,5,6-pentafluorophenyl)methyl carbonate.

Molecular Properties

Compound Name[(E)-benzylideneamino] (2,3,4,5,6-pentafluorophenyl)methyl carbonate
PubChem CID139042555
Molecular FormulaC15H8F5NO3
Molecular Weight345.22 g/mol
Exact Mass345.04
IUPAC Name[(E)-benzylideneamino] (2,3,4,5,6-pentafluorophenyl)methyl carbonate
SMILESO=C(OCc1c(F)c(F)c(F)c(F)c1F)O/N=C/c1ccccc1
InChIInChI=1S/C15H8F5NO3/c16-10-9(11(17)13(19)14(20)12(10)18)7-23-15(22)24-21-6-8-4-2-1-3-5-8/h1-6H,7H2/b21-6+
InChIKeyURQASTFVOVSFCG-AERZKKPOSA-N
XLogP4.07
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.22
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-Benzyl-3-(2-fluorophenyl)-1,4,2-dioxazole
CID 71561451
3-(4-Fluorophenyl)-1,4,2-dioxazol-5-one
CID 155115002
3,5-Diphenyl-1,4,2-dioxazole
CID 577063
Benzaldehyde, o-[(pentafluorophenyl)methyl]oxime
CID 9603583
Benzaldehyde O-pentafluorobenzyloxime
CID 602619
benzyl (NE)-N-[(4-fluorophenyl)methylidene]carbamate
CID 24906131
benzyl (NZ)-N-[[4-(trifluoromethyl)phenyl]methylidene]carbamate
CID 135019829
benzyl (NE)-N-[[4-(trifluoromethyl)phenyl]methylidene]carbamate
CID 135075983
[(E)-benzylideneamino] (4-fluorophenyl)methyl carbonate
CID 139042553
Benzyl benzylidenecarbamate
CID 10681461
Cinnamic aldehyde, PFBO # 1
CID 91752818
2,3,5,6-Tetrafluorobenzaldehyde oxime, o-[(pentafluorophenyl)methyl]-
CID 9603546

Frequently Asked Questions

What is the IUPAC name of [(E)-benzylideneamino] (2,3,4,5,6-pentafluorophenyl)methyl carbonate?
The IUPAC name of [(E)-benzylideneamino] (2,3,4,5,6-pentafluorophenyl)methyl carbonate (CID 139042555) is [(E)-benzylideneamino] (2,3,4,5,6-pentafluorophenyl)methyl carbonate.
What is the SMILES notation for [(E)-benzylideneamino] (2,3,4,5,6-pentafluorophenyl)methyl carbonate?
The canonical SMILES for [(E)-benzylideneamino] (2,3,4,5,6-pentafluorophenyl)methyl carbonate is O=C(OCc1c(F)c(F)c(F)c(F)c1F)O/N=C/c1ccccc1.
What is the InChIKey of [(E)-benzylideneamino] (2,3,4,5,6-pentafluorophenyl)methyl carbonate?
The InChIKey is URQASTFVOVSFCG-AERZKKPOSA-N. The full InChI is InChI=1S/C15H8F5NO3/c16-10-9(11(17)13(19)14(20)12(10)18)7-23-15(22)24-21-6-8-4-2-1-3-5-8/h1-6H,7H2/b21-6+.
What are the key properties of [(E)-benzylideneamino] (2,3,4,5,6-pentafluorophenyl)methyl carbonate?
[(E)-benzylideneamino] (2,3,4,5,6-pentafluorophenyl)methyl carbonate has a molecular weight of 345.22 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-benzylideneamino] (2,3,4,5,6-pentafluorophenyl)methyl carbonate is sourced from PubChem (CID 139042555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).