N-(2-chloro-4,6-difluorophenyl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide

C13H14ClF2N3O2 — CID 83073829

IUPACN-(2-chloro-4,6-difluorophenyl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide
SMILESCC1CC(C(=O)Nc2c(F)cc(F)cc2Cl)(C(N)=NO)C1
InChIInChI=1S/C13H14ClF2N3O2/c1-6-4-13(5-6,11(17)19-21)12(20)18-10-8(14)2-7(15)3-9(10)16/h2-3,6,21H,4-5H2,1H3,(H2,17,19)(H,18,20)
InChIKeyFQBVKYIUPFXEDP-UHFFFAOYSA-N
MW317.72 g/mol
LogP2.72
Rot. Bonds3

About N-(2-chloro-4,6-difluorophenyl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide

N-(2-chloro-4,6-difluorophenyl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide (PubChem CID 83073829) has the molecular formula C13H14ClF2N3O2 and a molecular weight of 317.72 g/mol. Its IUPAC name is N-(2-chloro-4,6-difluorophenyl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-4,6-difluorophenyl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide
PubChem CID83073829
Molecular FormulaC13H14ClF2N3O2
Molecular Weight317.72 g/mol
Exact Mass317.07
IUPAC NameN-(2-chloro-4,6-difluorophenyl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide
SMILESCC1CC(C(=O)Nc2c(F)cc(F)cc2Cl)(C(N)=NO)C1
InChIInChI=1S/C13H14ClF2N3O2/c1-6-4-13(5-6,11(17)19-21)12(20)18-10-8(14)2-7(15)3-9(10)16/h2-3,6,21H,4-5H2,1H3,(H2,17,19)(H,18,20)
InChIKeyFQBVKYIUPFXEDP-UHFFFAOYSA-N
XLogP2.72
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.72
LogP ≤ 52.72
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-chloro-4-fluorophenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methylcyclobutane-1-carboxamide
CID 80590831
1-carbamothioyl-N-(2,6-dichloro-4-fluorophenyl)-3-methylcyclobutane-1-carboxamide
CID 83078579
N-(4-bromo-2-chlorophenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methylcyclobutane-1-carboxamide
CID 80596685
N-(2-bromo-6-chloro-4-fluorophenyl)-1-(N'-hydroxycarbamimidoyl)cyclobutane-1-carboxamide
CID 107615208
1-[(2-chloro-4,6-difluorophenyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 83087352
1-(N'-hydroxycarbamimidoyl)-N-(2,4,6-trichlorophenyl)cyclopropane-1-carboxamide
CID 80590505
1-amino-N-(2-chloro-4,6-difluorophenyl)cyclopentane-1-carboxamide
CID 83087463
3-amino-N-(2-chloro-4,6-difluorophenyl)-3-hydroxyimino-2,2-dimethylpropanamide
CID 83087993
1-[(Z)-N'-hydroxycarbamimidoyl]-N-(2-methoxy-5-methylphenyl)-3-methylcyclobutane-1-carboxamide
CID 80593283
1-cyano-3-methyl-N-(2,4,6-trifluorophenyl)cyclobutane-1-carboxamide
CID 80592255
N-(2-chloro-5-fluorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 107530743
1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-(4-propylphenyl)cyclobutane-1-carboxamide
CID 80593406

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4,6-difluorophenyl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide?
The IUPAC name of N-(2-chloro-4,6-difluorophenyl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide (CID 83073829) is N-(2-chloro-4,6-difluorophenyl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide.
What is the SMILES notation for N-(2-chloro-4,6-difluorophenyl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide?
The canonical SMILES for N-(2-chloro-4,6-difluorophenyl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide is CC1CC(C(=O)Nc2c(F)cc(F)cc2Cl)(C(N)=NO)C1.
What is the InChIKey of N-(2-chloro-4,6-difluorophenyl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide?
The InChIKey is FQBVKYIUPFXEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF2N3O2/c1-6-4-13(5-6,11(17)19-21)12(20)18-10-8(14)2-7(15)3-9(10)16/h2-3,6,21H,4-5H2,1H3,(H2,17,19)(H,18,20).
What are the key properties of N-(2-chloro-4,6-difluorophenyl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide?
N-(2-chloro-4,6-difluorophenyl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide has a molecular weight of 317.72 g/mol, XLogP of 2.72, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4,6-difluorophenyl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide is sourced from PubChem (CID 83073829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).