N-(5-amino-5-hydroxyiminopentyl)-2,4-difluorobenzamide

C12H15F2N3O2 — CID 77036797

IUPACN-(5-amino-5-hydroxyiminopentyl)-2,4-difluorobenzamide
SMILESNC(CCCCNC(=O)c1ccc(F)cc1F)=NO
InChIInChI=1S/C12H15F2N3O2/c13-8-4-5-9(10(14)7-8)12(18)16-6-2-1-3-11(15)17-19/h4-5,7,19H,1-3,6H2,(H2,15,17)(H,16,18)
InChIKeyPBTAQZCFIFSLBY-UHFFFAOYSA-N
MW271.27 g/mol
LogP1.61
Rot. Bonds6

About N-(5-amino-5-hydroxyiminopentyl)-2,4-difluorobenzamide

N-(5-amino-5-hydroxyiminopentyl)-2,4-difluorobenzamide (PubChem CID 77036797) has the molecular formula C12H15F2N3O2 and a molecular weight of 271.27 g/mol. Its IUPAC name is N-(5-amino-5-hydroxyiminopentyl)-2,4-difluorobenzamide.

Molecular Properties

Compound NameN-(5-amino-5-hydroxyiminopentyl)-2,4-difluorobenzamide
PubChem CID77036797
Molecular FormulaC12H15F2N3O2
Molecular Weight271.27 g/mol
Exact Mass271.11
IUPAC NameN-(5-amino-5-hydroxyiminopentyl)-2,4-difluorobenzamide
SMILESNC(CCCCNC(=O)c1ccc(F)cc1F)=NO
InChIInChI=1S/C12H15F2N3O2/c13-8-4-5-9(10(14)7-8)12(18)16-6-2-1-3-11(15)17-19/h4-5,7,19H,1-3,6H2,(H2,15,17)(H,16,18)
InChIKeyPBTAQZCFIFSLBY-UHFFFAOYSA-N
XLogP1.61
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 51.61
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-(5-amino-5-hydroxyiminopentyl)-2-bromo-4-fluorobenzamide
CID 77036778
N-(5-amino-5-hydroxyiminopentyl)-3-fluoropyridine-4-carboxamide
CID 77054826
N-[(5E)-5-amino-5-hydroxyiminopentyl]-2,4-dihydroxybenzamide
CID 107725672
N-(5-amino-5-hydroxyiminopentyl)-3,4,5-trifluorobenzamide
CID 77036928
N-(4-amino-4-hydroxyiminobutyl)-5-bromo-2-fluorobenzamide
CID 76947494
N-(3-amino-3-hydroxyiminopropyl)-5-fluoro-2-methylbenzamide
CID 76985782
N-(5-amino-5-hydroxyiminopentyl)-2-hydroxy-4-methylbenzamide
CID 77036728
N-(3-amino-3-hydroxyiminopropyl)-2-fluorobenzamide
CID 76952740
N-(3-amino-3-hydroxyiminopropyl)-2,3-difluorobenzamide
CID 76948110
N-(5-amino-5-oxopentyl)-5-fluoro-2-methylbenzamide
CID 84594465
N-(3-cyanopropyl)-2,4-difluorobenzamide
CID 62667575
3-[4-[(2,4-difluorobenzoyl)amino]butanoylamino]propanoic acid
CID 119176967

Frequently Asked Questions

What is the IUPAC name of N-(5-amino-5-hydroxyiminopentyl)-2,4-difluorobenzamide?
The IUPAC name of N-(5-amino-5-hydroxyiminopentyl)-2,4-difluorobenzamide (CID 77036797) is N-(5-amino-5-hydroxyiminopentyl)-2,4-difluorobenzamide.
What is the SMILES notation for N-(5-amino-5-hydroxyiminopentyl)-2,4-difluorobenzamide?
The canonical SMILES for N-(5-amino-5-hydroxyiminopentyl)-2,4-difluorobenzamide is NC(CCCCNC(=O)c1ccc(F)cc1F)=NO.
What is the InChIKey of N-(5-amino-5-hydroxyiminopentyl)-2,4-difluorobenzamide?
The InChIKey is PBTAQZCFIFSLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2N3O2/c13-8-4-5-9(10(14)7-8)12(18)16-6-2-1-3-11(15)17-19/h4-5,7,19H,1-3,6H2,(H2,15,17)(H,16,18).
What are the key properties of N-(5-amino-5-hydroxyiminopentyl)-2,4-difluorobenzamide?
N-(5-amino-5-hydroxyiminopentyl)-2,4-difluorobenzamide has a molecular weight of 271.27 g/mol, XLogP of 1.61, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-amino-5-hydroxyiminopentyl)-2,4-difluorobenzamide is sourced from PubChem (CID 77036797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).