N-(3-amino-3-hydroxyiminopropyl)-2,3-difluorobenzamide

C10H11F2N3O2 — CID 76948110

IUPACN-(3-amino-3-hydroxyiminopropyl)-2,3-difluorobenzamide
SMILESNC(CCNC(=O)c1cccc(F)c1F)=NO
InChIInChI=1S/C10H11F2N3O2/c11-7-3-1-2-6(9(7)12)10(16)14-5-4-8(13)15-17/h1-3,17H,4-5H2,(H2,13,15)(H,14,16)
InChIKeyGBCAGDRYULDXTA-UHFFFAOYSA-N
MW243.21 g/mol
LogP0.83
Rot. Bonds4

About N-(3-amino-3-hydroxyiminopropyl)-2,3-difluorobenzamide

N-(3-amino-3-hydroxyiminopropyl)-2,3-difluorobenzamide (PubChem CID 76948110) has the molecular formula C10H11F2N3O2 and a molecular weight of 243.21 g/mol. Its IUPAC name is N-(3-amino-3-hydroxyiminopropyl)-2,3-difluorobenzamide.

Molecular Properties

Compound NameN-(3-amino-3-hydroxyiminopropyl)-2,3-difluorobenzamide
PubChem CID76948110
Molecular FormulaC10H11F2N3O2
Molecular Weight243.21 g/mol
Exact Mass243.08
IUPAC NameN-(3-amino-3-hydroxyiminopropyl)-2,3-difluorobenzamide
SMILESNC(CCNC(=O)c1cccc(F)c1F)=NO
InChIInChI=1S/C10H11F2N3O2/c11-7-3-1-2-6(9(7)12)10(16)14-5-4-8(13)15-17/h1-3,17H,4-5H2,(H2,13,15)(H,14,16)
InChIKeyGBCAGDRYULDXTA-UHFFFAOYSA-N
XLogP0.83
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.21
LogP ≤ 50.83
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-[(3Z)-3-amino-3-hydroxyiminopropyl]-2-fluoro-3-methylbenzamide
CID 81477532
N-(3-amino-3-hydroxyiminopropyl)-2-fluorobenzamide
CID 76952740
N-(2-amino-2-hydroxyiminoethyl)-2,3-difluorobenzamide
CID 76948126
N-(3-amino-3-hydroxyiminopropyl)-2,4,5-trifluoro-3-hydroxybenzamide
CID 76948281
N-(3-amino-3-hydroxyiminopropyl)-5-bromo-2-fluorobenzamide
CID 76953114
3-(2,3-difluoroanilino)-N'-hydroxypropanimidamide
CID 77032102
N-(3-amino-3-hydroxyiminopropyl)-5-fluoro-2-methylbenzamide
CID 76985782
N-(5-amino-5-hydroxyiminopentyl)-2,4-difluorobenzamide
CID 77036797
N-(4-amino-4-hydroxyiminobutyl)-5-bromo-2-fluorobenzamide
CID 76947494
N-(3-amino-3-oxopropyl)-3-bromo-2-fluorobenzamide
CID 106548051
2,3-difluoro-N-(3-iodopropyl)benzamide
CID 114504531
2,3-difluoro-N-(methylaminomethyl)benzamide
CID 140814501

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-hydroxyiminopropyl)-2,3-difluorobenzamide?
The IUPAC name of N-(3-amino-3-hydroxyiminopropyl)-2,3-difluorobenzamide (CID 76948110) is N-(3-amino-3-hydroxyiminopropyl)-2,3-difluorobenzamide.
What is the SMILES notation for N-(3-amino-3-hydroxyiminopropyl)-2,3-difluorobenzamide?
The canonical SMILES for N-(3-amino-3-hydroxyiminopropyl)-2,3-difluorobenzamide is NC(CCNC(=O)c1cccc(F)c1F)=NO.
What is the InChIKey of N-(3-amino-3-hydroxyiminopropyl)-2,3-difluorobenzamide?
The InChIKey is GBCAGDRYULDXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2N3O2/c11-7-3-1-2-6(9(7)12)10(16)14-5-4-8(13)15-17/h1-3,17H,4-5H2,(H2,13,15)(H,14,16).
What are the key properties of N-(3-amino-3-hydroxyiminopropyl)-2,3-difluorobenzamide?
N-(3-amino-3-hydroxyiminopropyl)-2,3-difluorobenzamide has a molecular weight of 243.21 g/mol, XLogP of 0.83, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-hydroxyiminopropyl)-2,3-difluorobenzamide is sourced from PubChem (CID 76948110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).