N-(3,4-difluorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide

C12H13F2N3O2 — CID 80590768

IUPACN-(3,4-difluorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide
SMILESN/C(=N/O)C1(C(=O)Nc2ccc(F)c(F)c2)CCC1
InChIInChI=1S/C12H13F2N3O2/c13-8-3-2-7(6-9(8)14)16-11(18)12(4-1-5-12)10(15)17-19/h2-3,6,19H,1,4-5H2,(H2,15,17)(H,16,18)
InChIKeySRQSBKZIVHHXPO-UHFFFAOYSA-N
MW269.25 g/mol
LogP1.82
Rot. Bonds3

About N-(3,4-difluorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide

N-(3,4-difluorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide (PubChem CID 80590768) has the molecular formula C12H13F2N3O2 and a molecular weight of 269.25 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide
PubChem CID80590768
Molecular FormulaC12H13F2N3O2
Molecular Weight269.25 g/mol
Exact Mass269.10
IUPAC NameN-(3,4-difluorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide
SMILESN/C(=N/O)C1(C(=O)Nc2ccc(F)c(F)c2)CCC1
InChIInChI=1S/C12H13F2N3O2/c13-8-3-2-7(6-9(8)14)16-11(18)12(4-1-5-12)10(15)17-19/h2-3,6,19H,1,4-5H2,(H2,15,17)(H,16,18)
InChIKeySRQSBKZIVHHXPO-UHFFFAOYSA-N
XLogP1.82
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 51.82
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-(4-chloro-3-fluorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 80597009
N-(4-chlorophenyl)-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide
CID 76920148
N-(3-chlorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide
CID 80591517
N-(2-fluoro-5-methylphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide
CID 80596684
methyl 1-[(3,4-difluorophenyl)carbamoyl]cyclobutane-1-carboxylate
CID 115184233
N-(4-chlorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 80590693
1-[(E)-N'-hydroxycarbamimidoyl]-N-phenylcyclobutane-1-carboxamide
CID 80590428
N-(2-fluoro-5-methylphenyl)-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide
CID 76919645
1-[(Z)-N'-hydroxycarbamimidoyl]-N-(4-propan-2-ylphenyl)cyclobutane-1-carboxamide
CID 80591266
1-(N'-hydroxycarbamimidoyl)-N-(4-methylsulfanylphenyl)cyclohexane-1-carboxamide
CID 76919403
1-(N'-hydroxycarbamimidoyl)-N-phenylcyclohexane-1-carboxamide
CID 76919909
N-(4-bromo-3-chlorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclohexane-1-carboxamide
CID 107615223

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide?
The IUPAC name of N-(3,4-difluorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide (CID 80590768) is N-(3,4-difluorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide?
The canonical SMILES for N-(3,4-difluorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide is N/C(=N/O)C1(C(=O)Nc2ccc(F)c(F)c2)CCC1.
What is the InChIKey of N-(3,4-difluorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide?
The InChIKey is SRQSBKZIVHHXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3O2/c13-8-3-2-7(6-9(8)14)16-11(18)12(4-1-5-12)10(15)17-19/h2-3,6,19H,1,4-5H2,(H2,15,17)(H,16,18).
What are the key properties of N-(3,4-difluorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide?
N-(3,4-difluorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide has a molecular weight of 269.25 g/mol, XLogP of 1.82, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 80590768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).