N-(2,2-difluoroethyl)-1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)cyclopropane-1-carboxamide

C9H15F2N3O3 — CID 107482217

IUPACN-(2,2-difluoroethyl)-1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)cyclopropane-1-carboxamide
SMILESNC(=NO)C1(C(=O)N(CCO)CC(F)F)CC1
InChIInChI=1S/C9H15F2N3O3/c10-6(11)5-14(3-4-15)8(16)9(1-2-9)7(12)13-17/h6,15,17H,1-5H2,(H2,12,13)
InChIKeyFXRHYHALYVQUKS-UHFFFAOYSA-N
MW251.23 g/mol
LogP-0.40
Rot. Bonds6

About N-(2,2-difluoroethyl)-1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)cyclopropane-1-carboxamide

N-(2,2-difluoroethyl)-1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)cyclopropane-1-carboxamide (PubChem CID 107482217) has the molecular formula C9H15F2N3O3 and a molecular weight of 251.23 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)cyclopropane-1-carboxamide
PubChem CID107482217
Molecular FormulaC9H15F2N3O3
Molecular Weight251.23 g/mol
Exact Mass251.11
IUPAC NameN-(2,2-difluoroethyl)-1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)cyclopropane-1-carboxamide
SMILESNC(=NO)C1(C(=O)N(CCO)CC(F)F)CC1
InChIInChI=1S/C9H15F2N3O3/c10-6(11)5-14(3-4-15)8(16)9(1-2-9)7(12)13-17/h6,15,17H,1-5H2,(H2,12,13)
InChIKeyFXRHYHALYVQUKS-UHFFFAOYSA-N
XLogP-0.40
TPSA99.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.23
LogP ≤ 5-0.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(2,2-difluoroethyl)-1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)cycloheptane-1-carboxamide
CID 107482212
1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)-N-propylcyclopropane-1-carboxamide
CID 80597605
1-carbamothioyl-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)cycloheptane-1-carboxamide
CID 107479760
1-carbamothioyl-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)cyclohexane-1-carboxamide
CID 107479763
N-ethyl-1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)cyclopentane-1-carboxamide
CID 76920095
1-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)cyclopropane-1-carboxamide
CID 107479411
N-butyl-1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)cyclobutane-1-carboxamide
CID 80597081
N-(2,2-difluoroethyl)-1-(N'-hydroxycarbamimidoyl)-N-methylcycloheptane-1-carboxamide
CID 104871085
1-(aminomethyl)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)cyclobutane-1-carboxamide
CID 107479058
N-ethyl-1-(N'-hydroxycarbamimidoyl)-N-(2-methylpropyl)cyclopropane-1-carboxamide
CID 80597509
1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)-N-(2-methoxyethyl)cycloheptane-1-carboxamide
CID 104861721
1-(4-aminophenyl)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)cyclopropane-1-carboxamide
CID 107479302

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)cyclopropane-1-carboxamide?
The IUPAC name of N-(2,2-difluoroethyl)-1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)cyclopropane-1-carboxamide (CID 107482217) is N-(2,2-difluoroethyl)-1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-(2,2-difluoroethyl)-1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-(2,2-difluoroethyl)-1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)cyclopropane-1-carboxamide is NC(=NO)C1(C(=O)N(CCO)CC(F)F)CC1.
What is the InChIKey of N-(2,2-difluoroethyl)-1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)cyclopropane-1-carboxamide?
The InChIKey is FXRHYHALYVQUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2N3O3/c10-6(11)5-14(3-4-15)8(16)9(1-2-9)7(12)13-17/h6,15,17H,1-5H2,(H2,12,13).
What are the key properties of N-(2,2-difluoroethyl)-1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)cyclopropane-1-carboxamide?
N-(2,2-difluoroethyl)-1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)cyclopropane-1-carboxamide has a molecular weight of 251.23 g/mol, XLogP of -0.40, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 107482217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).