N-[(3E)-3-amino-3-hydroxyiminopropyl]-4-bromo-3-fluorobenzamide

C10H11BrFN3O2 — CID 55102044

IUPACN-[(3E)-3-amino-3-hydroxyiminopropyl]-4-bromo-3-fluorobenzamide
SMILESN/C(CCNC(=O)c1ccc(Br)c(F)c1)=N/O
InChIInChI=1S/C10H11BrFN3O2/c11-7-2-1-6(5-8(7)12)10(16)14-4-3-9(13)15-17/h1-2,5,17H,3-4H2,(H2,13,15)(H,14,16)
InChIKeyGEAMRMRGYPQDCG-UHFFFAOYSA-N
MW304.12 g/mol
LogP1.45
Rot. Bonds4

About N-[(3E)-3-amino-3-hydroxyiminopropyl]-4-bromo-3-fluorobenzamide

N-[(3E)-3-amino-3-hydroxyiminopropyl]-4-bromo-3-fluorobenzamide (PubChem CID 55102044) has the molecular formula C10H11BrFN3O2 and a molecular weight of 304.12 g/mol. Its IUPAC name is N-[(3E)-3-amino-3-hydroxyiminopropyl]-4-bromo-3-fluorobenzamide.

Molecular Properties

Compound NameN-[(3E)-3-amino-3-hydroxyiminopropyl]-4-bromo-3-fluorobenzamide
PubChem CID55102044
Molecular FormulaC10H11BrFN3O2
Molecular Weight304.12 g/mol
Exact Mass303.00
IUPAC NameN-[(3E)-3-amino-3-hydroxyiminopropyl]-4-bromo-3-fluorobenzamide
SMILESN/C(CCNC(=O)c1ccc(Br)c(F)c1)=N/O
InChIInChI=1S/C10H11BrFN3O2/c11-7-2-1-6(5-8(7)12)10(16)14-4-3-9(13)15-17/h1-2,5,17H,3-4H2,(H2,13,15)(H,14,16)
InChIKeyGEAMRMRGYPQDCG-UHFFFAOYSA-N
XLogP1.45
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.12
LogP ≤ 51.45
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

4-bromo-3-fluoro-N-(2-fluoroethyl)benzamide
CID 130478173
N-(3-amino-3-hydroxyiminopropyl)-5-bromo-2-fluorobenzamide
CID 76953114
4-bromo-3-fluoro-N-(3-oxo-3-piperidin-1-ylpropyl)benzamide
CID 115595590
N-(3-amino-3-hydroxyiminopropyl)-2-fluorobenzamide
CID 76952740
4-bromo-3-fluoro-N-[2-(4-fluorophenyl)ethyl]benzamide
CID 47421922
N-(3-amino-3-hydroxyiminopropyl)-3-iodobenzamide
CID 76952651
N-(5-amino-5-hydroxyiminopentyl)-3,4,5-trifluorobenzamide
CID 77036928
4-bromo-3-fluoro-N-(2-oxopropyl)benzamide
CID 64996616
N-(3-amino-3-hydroxyiminopropyl)-4-bromo-3-fluoro-N-(2-methylpropyl)benzamide
CID 76914023
N-(3-amino-3-hydroxyiminopropyl)-2,3-difluorobenzamide
CID 76948110
4-bromo-N-[3-[(3-bromobenzoyl)amino]propyl]-3-fluorobenzamide
CID 60622543
4-bromo-3-fluoro-N-(5-methoxypentyl)benzamide
CID 113228456

Frequently Asked Questions

What is the IUPAC name of N-[(3E)-3-amino-3-hydroxyiminopropyl]-4-bromo-3-fluorobenzamide?
The IUPAC name of N-[(3E)-3-amino-3-hydroxyiminopropyl]-4-bromo-3-fluorobenzamide (CID 55102044) is N-[(3E)-3-amino-3-hydroxyiminopropyl]-4-bromo-3-fluorobenzamide.
What is the SMILES notation for N-[(3E)-3-amino-3-hydroxyiminopropyl]-4-bromo-3-fluorobenzamide?
The canonical SMILES for N-[(3E)-3-amino-3-hydroxyiminopropyl]-4-bromo-3-fluorobenzamide is N/C(CCNC(=O)c1ccc(Br)c(F)c1)=N/O.
What is the InChIKey of N-[(3E)-3-amino-3-hydroxyiminopropyl]-4-bromo-3-fluorobenzamide?
The InChIKey is GEAMRMRGYPQDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrFN3O2/c11-7-2-1-6(5-8(7)12)10(16)14-4-3-9(13)15-17/h1-2,5,17H,3-4H2,(H2,13,15)(H,14,16).
What are the key properties of N-[(3E)-3-amino-3-hydroxyiminopropyl]-4-bromo-3-fluorobenzamide?
N-[(3E)-3-amino-3-hydroxyiminopropyl]-4-bromo-3-fluorobenzamide has a molecular weight of 304.12 g/mol, XLogP of 1.45, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E)-3-amino-3-hydroxyiminopropyl]-4-bromo-3-fluorobenzamide is sourced from PubChem (CID 55102044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).