N-(4-amino-4-hydroxyiminobutyl)-5-bromo-2-fluorobenzamide

C11H13BrFN3O2 — CID 76947494

IUPACN-(4-amino-4-hydroxyiminobutyl)-5-bromo-2-fluorobenzamide
SMILESNC(CCCNC(=O)c1cc(Br)ccc1F)=NO
InChIInChI=1S/C11H13BrFN3O2/c12-7-3-4-9(13)8(6-7)11(17)15-5-1-2-10(14)16-18/h3-4,6,18H,1-2,5H2,(H2,14,16)(H,15,17)
InChIKeyFVNLGBLEGHLGBX-UHFFFAOYSA-N
MW318.15 g/mol
LogP1.84
Rot. Bonds5

About N-(4-amino-4-hydroxyiminobutyl)-5-bromo-2-fluorobenzamide

N-(4-amino-4-hydroxyiminobutyl)-5-bromo-2-fluorobenzamide (PubChem CID 76947494) has the molecular formula C11H13BrFN3O2 and a molecular weight of 318.15 g/mol. Its IUPAC name is N-(4-amino-4-hydroxyiminobutyl)-5-bromo-2-fluorobenzamide.

Molecular Properties

Compound NameN-(4-amino-4-hydroxyiminobutyl)-5-bromo-2-fluorobenzamide
PubChem CID76947494
Molecular FormulaC11H13BrFN3O2
Molecular Weight318.15 g/mol
Exact Mass317.02
IUPAC NameN-(4-amino-4-hydroxyiminobutyl)-5-bromo-2-fluorobenzamide
SMILESNC(CCCNC(=O)c1cc(Br)ccc1F)=NO
InChIInChI=1S/C11H13BrFN3O2/c12-7-3-4-9(13)8(6-7)11(17)15-5-1-2-10(14)16-18/h3-4,6,18H,1-2,5H2,(H2,14,16)(H,15,17)
InChIKeyFVNLGBLEGHLGBX-UHFFFAOYSA-N
XLogP1.84
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.15
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-amino-3-hydroxyiminopropyl)-5-bromo-2-fluorobenzamide
CID 76953114
N-(3-amino-3-oxopropyl)-5-bromo-2-fluorobenzamide
CID 43553754
N-(5-amino-5-hydroxyiminopentyl)-2-bromo-4-fluorobenzamide
CID 77036778
N-(5-amino-5-hydroxyiminopentyl)-2,4-difluorobenzamide
CID 77036797
N-(2-amino-2-oxoethyl)-5-bromo-2-fluorobenzamide
CID 9296512
5-bromo-N-(4-cyanobutyl)-2-fluorobenzamide
CID 63284457
N-(3-amino-3-hydroxyiminopropyl)-2-fluorobenzamide
CID 76952740
5-bromo-2-fluoro-N-(7-methyloctyl)benzamide
CID 63525308
N-(3-amino-3-hydroxyiminopropyl)-2,3-difluorobenzamide
CID 76948110
2-[(5-bromo-2-fluorobenzoyl)amino]ethyl N-methylcarbamate
CID 139467608
N-(5-amino-5-hydroxyiminopentyl)-3-fluoropyridine-4-carboxamide
CID 77054826
N-(3-aminopropyl)-5-bromo-2-hydroxybenzamide
CID 104872204

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-4-hydroxyiminobutyl)-5-bromo-2-fluorobenzamide?
The IUPAC name of N-(4-amino-4-hydroxyiminobutyl)-5-bromo-2-fluorobenzamide (CID 76947494) is N-(4-amino-4-hydroxyiminobutyl)-5-bromo-2-fluorobenzamide.
What is the SMILES notation for N-(4-amino-4-hydroxyiminobutyl)-5-bromo-2-fluorobenzamide?
The canonical SMILES for N-(4-amino-4-hydroxyiminobutyl)-5-bromo-2-fluorobenzamide is NC(CCCNC(=O)c1cc(Br)ccc1F)=NO.
What is the InChIKey of N-(4-amino-4-hydroxyiminobutyl)-5-bromo-2-fluorobenzamide?
The InChIKey is FVNLGBLEGHLGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFN3O2/c12-7-3-4-9(13)8(6-7)11(17)15-5-1-2-10(14)16-18/h3-4,6,18H,1-2,5H2,(H2,14,16)(H,15,17).
What are the key properties of N-(4-amino-4-hydroxyiminobutyl)-5-bromo-2-fluorobenzamide?
N-(4-amino-4-hydroxyiminobutyl)-5-bromo-2-fluorobenzamide has a molecular weight of 318.15 g/mol, XLogP of 1.84, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-4-hydroxyiminobutyl)-5-bromo-2-fluorobenzamide is sourced from PubChem (CID 76947494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).