N-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]cyclobutanecarboxamide

C13H16FN3O2 — CID 76995376

IUPACN-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]cyclobutanecarboxamide
SMILESNC(=NO)c1ccc(CNC(=O)C2CCC2)c(F)c1
InChIInChI=1S/C13H16FN3O2/c14-11-6-9(12(15)17-19)4-5-10(11)7-16-13(18)8-2-1-3-8/h4-6,8,19H,1-3,7H2,(H2,15,17)(H,16,18)
InChIKeyMIXRJOZQPPKCDI-UHFFFAOYSA-N
MW265.29 g/mol
LogP1.34
Rot. Bonds4

About N-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]cyclobutanecarboxamide

N-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]cyclobutanecarboxamide (PubChem CID 76995376) has the molecular formula C13H16FN3O2 and a molecular weight of 265.29 g/mol. Its IUPAC name is N-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]cyclobutanecarboxamide
PubChem CID76995376
Molecular FormulaC13H16FN3O2
Molecular Weight265.29 g/mol
Exact Mass265.12
IUPAC NameN-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]cyclobutanecarboxamide
SMILESNC(=NO)c1ccc(CNC(=O)C2CCC2)c(F)c1
InChIInChI=1S/C13H16FN3O2/c14-11-6-9(12(15)17-19)4-5-10(11)7-16-13(18)8-2-1-3-8/h4-6,8,19H,1-3,7H2,(H2,15,17)(H,16,18)
InChIKeyMIXRJOZQPPKCDI-UHFFFAOYSA-N
XLogP1.34
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 51.34
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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Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]cyclobutanecarboxamide?
The IUPAC name of N-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]cyclobutanecarboxamide (CID 76995376) is N-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]cyclobutanecarboxamide?
The canonical SMILES for N-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]cyclobutanecarboxamide is NC(=NO)c1ccc(CNC(=O)C2CCC2)c(F)c1.
What is the InChIKey of N-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]cyclobutanecarboxamide?
The InChIKey is MIXRJOZQPPKCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O2/c14-11-6-9(12(15)17-19)4-5-10(11)7-16-13(18)8-2-1-3-8/h4-6,8,19H,1-3,7H2,(H2,15,17)(H,16,18).
What are the key properties of N-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]cyclobutanecarboxamide?
N-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]cyclobutanecarboxamide has a molecular weight of 265.29 g/mol, XLogP of 1.34, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]cyclobutanecarboxamide is sourced from PubChem (CID 76995376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).