N-[(3-bromo-4-fluorophenyl)methylideneamino]-2-methylfuran-3-carboxamide

C13H10BrFN2O2 — CID 872797

IUPACN-[(3-bromo-4-fluorophenyl)methylideneamino]-2-methylfuran-3-carboxamide
SMILESCc1occc1C(=O)NN=Cc1ccc(F)c(Br)c1
InChIInChI=1S/C13H10BrFN2O2/c1-8-10(4-5-19-8)13(18)17-16-7-9-2-3-12(15)11(14)6-9/h2-7H,1H3,(H,17,18)
InChIKeyNJTWIODRRWMIEG-UHFFFAOYSA-N
MW325.14 g/mol
LogP3.25
Rot. Bonds3

About N-[(3-bromo-4-fluorophenyl)methylideneamino]-2-methylfuran-3-carboxamide

N-[(3-bromo-4-fluorophenyl)methylideneamino]-2-methylfuran-3-carboxamide (PubChem CID 872797) has the molecular formula C13H10BrFN2O2 and a molecular weight of 325.14 g/mol. Its IUPAC name is N-[(3-bromo-4-fluorophenyl)methylideneamino]-2-methylfuran-3-carboxamide.

Molecular Properties

Compound NameN-[(3-bromo-4-fluorophenyl)methylideneamino]-2-methylfuran-3-carboxamide
PubChem CID872797
Molecular FormulaC13H10BrFN2O2
Molecular Weight325.14 g/mol
Exact Mass323.99
IUPAC NameN-[(3-bromo-4-fluorophenyl)methylideneamino]-2-methylfuran-3-carboxamide
SMILESCc1occc1C(=O)NN=Cc1ccc(F)c(Br)c1
InChIInChI=1S/C13H10BrFN2O2/c1-8-10(4-5-19-8)13(18)17-16-7-9-2-3-12(15)11(14)6-9/h2-7H,1H3,(H,17,18)
InChIKeyNJTWIODRRWMIEG-UHFFFAOYSA-N
XLogP3.25
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.14
LogP ≤ 53.25
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'}

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Related Compounds

N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-methylfuran-3-carboxamide
CID 136672376
N-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-methylfuran-3-carboxamide
CID 761682
N-[(Z)-(4-hydroxyphenyl)methylideneamino]-2-methylfuran-3-carboxamide
CID 135781724
2-bromo-N-[(Z)-(3-bromo-4-fluorophenyl)methylideneamino]benzamide
CID 7832175
N-[(3-chlorophenyl)methylideneamino]-2-methylfuran-3-carboxamide
CID 870863
N-[(E)-(3-chlorophenyl)methylideneamino]-2-methylfuran-3-carboxamide
CID 5340130
2-methyl-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]furan-3-carboxamide
CID 5412695
N-[(Z)-(2-fluorophenyl)methylideneamino]-2-methylfuran-3-carboxamide
CID 5402053
N-[(Z)-(3-bromo-4-fluorophenyl)methylideneamino]benzamide
CID 6298230
methyl N-[(Z)-(3-bromo-4-fluorophenyl)methylideneamino]carbamate
CID 6174064
N,N'-bis[(3-bromo-4-fluorophenyl)methylideneamino]propanediamide
CID 4625442
N-[(Z)-(3-bromo-4-fluorophenyl)methylideneamino]-2-methyl-3-nitrobenzamide
CID 6047566

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-fluorophenyl)methylideneamino]-2-methylfuran-3-carboxamide?
The IUPAC name of N-[(3-bromo-4-fluorophenyl)methylideneamino]-2-methylfuran-3-carboxamide (CID 872797) is N-[(3-bromo-4-fluorophenyl)methylideneamino]-2-methylfuran-3-carboxamide.
What is the SMILES notation for N-[(3-bromo-4-fluorophenyl)methylideneamino]-2-methylfuran-3-carboxamide?
The canonical SMILES for N-[(3-bromo-4-fluorophenyl)methylideneamino]-2-methylfuran-3-carboxamide is Cc1occc1C(=O)NN=Cc1ccc(F)c(Br)c1.
What is the InChIKey of N-[(3-bromo-4-fluorophenyl)methylideneamino]-2-methylfuran-3-carboxamide?
The InChIKey is NJTWIODRRWMIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFN2O2/c1-8-10(4-5-19-8)13(18)17-16-7-9-2-3-12(15)11(14)6-9/h2-7H,1H3,(H,17,18).
What are the key properties of N-[(3-bromo-4-fluorophenyl)methylideneamino]-2-methylfuran-3-carboxamide?
N-[(3-bromo-4-fluorophenyl)methylideneamino]-2-methylfuran-3-carboxamide has a molecular weight of 325.14 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-fluorophenyl)methylideneamino]-2-methylfuran-3-carboxamide is sourced from PubChem (CID 872797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).