N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-3,4-difluorobenzamide

C12H13F2N3O2 — CID 77038955

IUPACN-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-3,4-difluorobenzamide
SMILESNC(=NO)C(NC(=O)c1ccc(F)c(F)c1)C1CC1
InChIInChI=1S/C12H13F2N3O2/c13-8-4-3-7(5-9(8)14)12(18)16-10(6-1-2-6)11(15)17-19/h3-6,10,19H,1-2H2,(H2,15,17)(H,16,18)
InChIKeyLQKAVRJYTUOQCG-UHFFFAOYSA-N
MW269.25 g/mol
LogP1.22
Rot. Bonds4

About N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-3,4-difluorobenzamide

N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-3,4-difluorobenzamide (PubChem CID 77038955) has the molecular formula C12H13F2N3O2 and a molecular weight of 269.25 g/mol. Its IUPAC name is N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-3,4-difluorobenzamide
PubChem CID77038955
Molecular FormulaC12H13F2N3O2
Molecular Weight269.25 g/mol
Exact Mass269.10
IUPAC NameN-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-3,4-difluorobenzamide
SMILESNC(=NO)C(NC(=O)c1ccc(F)c(F)c1)C1CC1
InChIInChI=1S/C12H13F2N3O2/c13-8-4-3-7(5-9(8)14)12(18)16-10(6-1-2-6)11(15)17-19/h3-6,10,19H,1-2H2,(H2,15,17)(H,16,18)
InChIKeyLQKAVRJYTUOQCG-UHFFFAOYSA-N
XLogP1.22
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 51.22
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-amino-1-cyclopropyl-2-hydroxyiminoethyl)-3-bromobenzamide
CID 77039302
N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-2,4-dichlorobenzamide
CID 77038466
N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-2-bromo-5-fluorobenzamide
CID 77039184
N-[(2E)-2-amino-1-cyclohexyl-2-hydroxyiminoethyl]-5-fluoropyridine-3-carboxamide
CID 104786341
N-[cyano(cyclopropyl)methyl]-3,4-difluorobenzamide
CID 63821791
N-[(2E)-2-amino-1-cyclopropyl-2-hydroxyiminoethyl]-3-chloro-2-fluorobenzamide
CID 81262533
N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-3-propoxybenzamide
CID 77039305
N-[(2E)-2-amino-1-cyclopropyl-2-hydroxyiminoethyl]-2-chloro-5-hydroxybenzamide
CID 106502803
(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)urea
CID 77038333
N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-5-bromothiophene-2-carboxamide
CID 77039239
N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-1,2-oxazole-3-carboxamide
CID 77039310
N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-5-bromo-2-methylbenzamide
CID 77064909

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-3,4-difluorobenzamide?
The IUPAC name of N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-3,4-difluorobenzamide (CID 77038955) is N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-3,4-difluorobenzamide.
What is the SMILES notation for N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-3,4-difluorobenzamide?
The canonical SMILES for N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-3,4-difluorobenzamide is NC(=NO)C(NC(=O)c1ccc(F)c(F)c1)C1CC1.
What is the InChIKey of N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-3,4-difluorobenzamide?
The InChIKey is LQKAVRJYTUOQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3O2/c13-8-4-3-7(5-9(8)14)12(18)16-10(6-1-2-6)11(15)17-19/h3-6,10,19H,1-2H2,(H2,15,17)(H,16,18).
What are the key properties of N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-3,4-difluorobenzamide?
N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-3,4-difluorobenzamide has a molecular weight of 269.25 g/mol, XLogP of 1.22, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-3,4-difluorobenzamide is sourced from PubChem (CID 77038955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).