ethyl N-[(3-bromo-4-fluorophenyl)methylideneamino]carbamate

C10H10BrFN2O2 — CID 3614593

IUPACethyl N-[(3-bromo-4-fluorophenyl)methylideneamino]carbamate
SMILESCCOC(=O)NN=Cc1ccc(F)c(Br)c1
InChIInChI=1S/C10H10BrFN2O2/c1-2-16-10(15)14-13-6-7-3-4-9(12)8(11)5-7/h3-6H,2H2,1H3,(H,14,15)
InChIKeyLOSADYNWHAUWDW-UHFFFAOYSA-N
MW289.10 g/mol
LogP2.67
Rot. Bonds3

About ethyl N-[(3-bromo-4-fluorophenyl)methylideneamino]carbamate

ethyl N-[(3-bromo-4-fluorophenyl)methylideneamino]carbamate (PubChem CID 3614593) has the molecular formula C10H10BrFN2O2 and a molecular weight of 289.10 g/mol. Its IUPAC name is ethyl N-[(3-bromo-4-fluorophenyl)methylideneamino]carbamate.

Molecular Properties

Compound Nameethyl N-[(3-bromo-4-fluorophenyl)methylideneamino]carbamate
PubChem CID3614593
Molecular FormulaC10H10BrFN2O2
Molecular Weight289.10 g/mol
Exact Mass287.99
IUPAC Nameethyl N-[(3-bromo-4-fluorophenyl)methylideneamino]carbamate
SMILESCCOC(=O)NN=Cc1ccc(F)c(Br)c1
InChIInChI=1S/C10H10BrFN2O2/c1-2-16-10(15)14-13-6-7-3-4-9(12)8(11)5-7/h3-6H,2H2,1H3,(H,14,15)
InChIKeyLOSADYNWHAUWDW-UHFFFAOYSA-N
XLogP2.67
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.10
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl N-[(3-bromo-4-fluorophenyl)methylideneamino]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl [(2E)-2-(3-bromobenzylidene)hydrazinyl](oxo)acetate
CID 6883462
tert-butyl (2E)-2-(4-bromobenzylidene)hydrazinecarboxylate
CID 6870647
ethyl N-[(E)-(2,4-difluorophenyl)methylideneamino]carbamate
CID 6902348
Ethyl 2-(4-fluorobenzylidene)hydrazinecarboxylate
CID 5339113
Ethyl 2-benzylidenehydrazinecarboxylate
CID 5368159
Ethyl 2-(2-fluorobenzylidene)hydrazinecarboxylate
CID 5339115
ethyl N-[(E)-(2,6-difluorophenyl)methylideneamino]carbamate
CID 6902012
Ethyl 2-[1-(4-bromophenyl)ethylidene]hydrazinecarboxylate
CID 9580460
methyl N-[(E)-(2-bromophenyl)methylideneamino]carbamate
CID 6893184
ethyl N-[1-(4-bromophenyl)ethylideneamino]carbamate
CID 2739335
Ethyl 2-(4-bromobenzylidene)hydrazinecarboxylate
CID 5332575
ethyl N-[(E)-(3-bromophenyl)methylideneamino]carbamate
CID 6901376

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(3-bromo-4-fluorophenyl)methylideneamino]carbamate?
The IUPAC name of ethyl N-[(3-bromo-4-fluorophenyl)methylideneamino]carbamate (CID 3614593) is ethyl N-[(3-bromo-4-fluorophenyl)methylideneamino]carbamate.
What is the SMILES notation for ethyl N-[(3-bromo-4-fluorophenyl)methylideneamino]carbamate?
The canonical SMILES for ethyl N-[(3-bromo-4-fluorophenyl)methylideneamino]carbamate is CCOC(=O)NN=Cc1ccc(F)c(Br)c1.
What is the InChIKey of ethyl N-[(3-bromo-4-fluorophenyl)methylideneamino]carbamate?
The InChIKey is LOSADYNWHAUWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrFN2O2/c1-2-16-10(15)14-13-6-7-3-4-9(12)8(11)5-7/h3-6H,2H2,1H3,(H,14,15).
What are the key properties of ethyl N-[(3-bromo-4-fluorophenyl)methylideneamino]carbamate?
ethyl N-[(3-bromo-4-fluorophenyl)methylideneamino]carbamate has a molecular weight of 289.10 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(3-bromo-4-fluorophenyl)methylideneamino]carbamate is sourced from PubChem (CID 3614593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).