N-(5-bromo-4-fluoro-2-methylphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide

C13H15BrFN3O2 — CID 107593436

IUPACN-(5-bromo-4-fluoro-2-methylphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide
SMILESCc1cc(F)c(Br)cc1NC(=O)C1(/C(N)=N/O)CCC1
InChIInChI=1S/C13H15BrFN3O2/c1-7-5-9(15)8(14)6-10(7)17-12(19)13(3-2-4-13)11(16)18-20/h5-6,20H,2-4H2,1H3,(H2,16,18)(H,17,19)
InChIKeyDEFZOHWBDSZZSN-UHFFFAOYSA-N
MW344.18 g/mol
LogP2.75
Rot. Bonds3

About N-(5-bromo-4-fluoro-2-methylphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide

N-(5-bromo-4-fluoro-2-methylphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide (PubChem CID 107593436) has the molecular formula C13H15BrFN3O2 and a molecular weight of 344.18 g/mol. Its IUPAC name is N-(5-bromo-4-fluoro-2-methylphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-(5-bromo-4-fluoro-2-methylphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide
PubChem CID107593436
Molecular FormulaC13H15BrFN3O2
Molecular Weight344.18 g/mol
Exact Mass343.03
IUPAC NameN-(5-bromo-4-fluoro-2-methylphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide
SMILESCc1cc(F)c(Br)cc1NC(=O)C1(/C(N)=N/O)CCC1
InChIInChI=1S/C13H15BrFN3O2/c1-7-5-9(15)8(14)6-10(7)17-12(19)13(3-2-4-13)11(16)18-20/h5-6,20H,2-4H2,1H3,(H2,16,18)(H,17,19)
InChIKeyDEFZOHWBDSZZSN-UHFFFAOYSA-N
XLogP2.75
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.18
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-fluoro-5-methylphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide
CID 80596684
N-(2,6-dibromo-4-methylphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide
CID 80590262
N-(2-fluoro-5-methylphenyl)-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide
CID 76919645
1-[(Z)-N'-hydroxycarbamimidoyl]-N-(4-methoxy-2-methylphenyl)cyclobutane-1-carboxamide
CID 80597046
1-(aminomethyl)-N-(5-bromo-4-fluoro-2-methylphenyl)cycloheptane-1-carboxamide
CID 107592153
N-(2-fluoro-5-methylphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 80596832
N-(2-bromo-6-chloro-4-fluorophenyl)-1-(N'-hydroxycarbamimidoyl)cyclobutane-1-carboxamide
CID 107615208
N-(2-fluoro-4-methylphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 80591449
N-(3,4-difluorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide
CID 80590768
2-amino-N-(5-bromo-4-fluoro-2-methylphenyl)propanamide
CID 107592265
(2S)-2-amino-N-(5-bromo-4-fluoro-2-methylphenyl)propanamide
CID 107592355
2-bromo-N-(5-bromo-4-fluoro-2-methylphenyl)acetamide
CID 107591747

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-4-fluoro-2-methylphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide?
The IUPAC name of N-(5-bromo-4-fluoro-2-methylphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide (CID 107593436) is N-(5-bromo-4-fluoro-2-methylphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide.
What is the SMILES notation for N-(5-bromo-4-fluoro-2-methylphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide?
The canonical SMILES for N-(5-bromo-4-fluoro-2-methylphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide is Cc1cc(F)c(Br)cc1NC(=O)C1(/C(N)=N/O)CCC1.
What is the InChIKey of N-(5-bromo-4-fluoro-2-methylphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide?
The InChIKey is DEFZOHWBDSZZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN3O2/c1-7-5-9(15)8(14)6-10(7)17-12(19)13(3-2-4-13)11(16)18-20/h5-6,20H,2-4H2,1H3,(H2,16,18)(H,17,19).
What are the key properties of N-(5-bromo-4-fluoro-2-methylphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide?
N-(5-bromo-4-fluoro-2-methylphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide has a molecular weight of 344.18 g/mol, XLogP of 2.75, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-4-fluoro-2-methylphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 107593436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).