[(E)-benzylideneamino] (4-fluorophenyl)methyl carbonate

C15H12FNO3 — CID 139042553

IUPAC[(E)-benzylideneamino] (4-fluorophenyl)methyl carbonate
SMILESO=C(OCc1ccc(F)cc1)O/N=C/c1ccccc1
InChIInChI=1S/C15H12FNO3/c16-14-8-6-13(7-9-14)11-19-15(18)20-17-10-12-4-2-1-3-5-12/h1-10H,11H2/b17-10+
InChIKeyKNIIMKNQVOFWTG-LICLKQGHSA-N
MW273.26 g/mol
LogP3.51
Rot. Bonds4

About [(E)-benzylideneamino] (4-fluorophenyl)methyl carbonate

[(E)-benzylideneamino] (4-fluorophenyl)methyl carbonate (PubChem CID 139042553) has the molecular formula C15H12FNO3 and a molecular weight of 273.26 g/mol. Its IUPAC name is [(E)-benzylideneamino] (4-fluorophenyl)methyl carbonate.

Molecular Properties

Compound Name[(E)-benzylideneamino] (4-fluorophenyl)methyl carbonate
PubChem CID139042553
Molecular FormulaC15H12FNO3
Molecular Weight273.26 g/mol
Exact Mass273.08
IUPAC Name[(E)-benzylideneamino] (4-fluorophenyl)methyl carbonate
SMILESO=C(OCc1ccc(F)cc1)O/N=C/c1ccccc1
InChIInChI=1S/C15H12FNO3/c16-14-8-6-13(7-9-14)11-19-15(18)20-17-10-12-4-2-1-3-5-12/h1-10H,11H2/b17-10+
InChIKeyKNIIMKNQVOFWTG-LICLKQGHSA-N
XLogP3.51
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.26
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-Phenyl-1,4,2-dioxazol-5-one
CID 13795840
3-(4-Fluorophenyl)-1,4,2-dioxazol-5-one
CID 155115002
O-benzylbenzaldoxime
CID 561973
3,5-Diphenyl-1,4,2-dioxazole
CID 577063
Benzadehyde O-benzyloxime
CID 9602276
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] (2,3,4,5,6-pentafluorophenyl)methyl carbonate
CID 139042555

Frequently Asked Questions

What is the IUPAC name of [(E)-benzylideneamino] (4-fluorophenyl)methyl carbonate?
The IUPAC name of [(E)-benzylideneamino] (4-fluorophenyl)methyl carbonate (CID 139042553) is [(E)-benzylideneamino] (4-fluorophenyl)methyl carbonate.
What is the SMILES notation for [(E)-benzylideneamino] (4-fluorophenyl)methyl carbonate?
The canonical SMILES for [(E)-benzylideneamino] (4-fluorophenyl)methyl carbonate is O=C(OCc1ccc(F)cc1)O/N=C/c1ccccc1.
What is the InChIKey of [(E)-benzylideneamino] (4-fluorophenyl)methyl carbonate?
The InChIKey is KNIIMKNQVOFWTG-LICLKQGHSA-N. The full InChI is InChI=1S/C15H12FNO3/c16-14-8-6-13(7-9-14)11-19-15(18)20-17-10-12-4-2-1-3-5-12/h1-10H,11H2/b17-10+.
What are the key properties of [(E)-benzylideneamino] (4-fluorophenyl)methyl carbonate?
[(E)-benzylideneamino] (4-fluorophenyl)methyl carbonate has a molecular weight of 273.26 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-benzylideneamino] (4-fluorophenyl)methyl carbonate is sourced from PubChem (CID 139042553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).