N-(1-amino-1-hydroxyiminopentan-3-yl)-3,4-difluorobenzamide

C12H15F2N3O2 — CID 76947874

IUPACN-(1-amino-1-hydroxyiminopentan-3-yl)-3,4-difluorobenzamide
SMILESCCC(CC(N)=NO)NC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C12H15F2N3O2/c1-2-8(6-11(15)17-19)16-12(18)7-3-4-9(13)10(14)5-7/h3-5,8,19H,2,6H2,1H3,(H2,15,17)(H,16,18)
InChIKeyHIPBCCRFFVYEDV-UHFFFAOYSA-N
MW271.27 g/mol
LogP1.61
Rot. Bonds5

About N-(1-amino-1-hydroxyiminopentan-3-yl)-3,4-difluorobenzamide

N-(1-amino-1-hydroxyiminopentan-3-yl)-3,4-difluorobenzamide (PubChem CID 76947874) has the molecular formula C12H15F2N3O2 and a molecular weight of 271.27 g/mol. Its IUPAC name is N-(1-amino-1-hydroxyiminopentan-3-yl)-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-(1-amino-1-hydroxyiminopentan-3-yl)-3,4-difluorobenzamide
PubChem CID76947874
Molecular FormulaC12H15F2N3O2
Molecular Weight271.27 g/mol
Exact Mass271.11
IUPAC NameN-(1-amino-1-hydroxyiminopentan-3-yl)-3,4-difluorobenzamide
SMILESCCC(CC(N)=NO)NC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C12H15F2N3O2/c1-2-8(6-11(15)17-19)16-12(18)7-3-4-9(13)10(14)5-7/h3-5,8,19H,2,6H2,1H3,(H2,15,17)(H,16,18)
InChIKeyHIPBCCRFFVYEDV-UHFFFAOYSA-N
XLogP1.61
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
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': '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-(1-amino-1-hydroxyiminopentan-3-yl)-3-fluoro-4-methoxybenzamide
CID 76977862
N-[(1Z)-1-amino-1-hydroxyiminopentan-3-yl]-3,4-dihydroxybenzamide
CID 107728912
N-(1-amino-1-hydroxyiminopentan-3-yl)-4-methylbenzamide
CID 76947753
3,4-difluoro-N-[(2R)-1-hydroxybutan-2-yl]benzamide
CID 103920331
N-(1-chlorobutan-2-yl)-3,4-difluorobenzamide
CID 114294264
3-(3,4-difluoroanilino)-N'-hydroxypentanimidamide
CID 77026244
N-[(1Z)-1-amino-1-hydroxyiminopentan-3-yl]-3-bromo-5-chlorobenzamide
CID 107940559
N-(1-amino-1-hydroxyiminopentan-3-yl)-3-fluoropyridine-4-carboxamide
CID 77054803
N-[(1Z)-1-amino-1-hydroxyiminopentan-3-yl]-2-bromo-4-chlorobenzamide
CID 107992470
N-(1-amino-1-sulfanylidenepentan-3-yl)-4-chloro-3-fluorobenzamide
CID 107987793
N-(1-amino-1-hydroxyiminopentan-3-yl)-5-methylpyridine-3-carboxamide
CID 77072497
N-[(1Z)-1-amino-1-hydroxyiminopentan-3-yl]-4-bromo-2-methylbenzamide
CID 55101444

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-hydroxyiminopentan-3-yl)-3,4-difluorobenzamide?
The IUPAC name of N-(1-amino-1-hydroxyiminopentan-3-yl)-3,4-difluorobenzamide (CID 76947874) is N-(1-amino-1-hydroxyiminopentan-3-yl)-3,4-difluorobenzamide.
What is the SMILES notation for N-(1-amino-1-hydroxyiminopentan-3-yl)-3,4-difluorobenzamide?
The canonical SMILES for N-(1-amino-1-hydroxyiminopentan-3-yl)-3,4-difluorobenzamide is CCC(CC(N)=NO)NC(=O)c1ccc(F)c(F)c1.
What is the InChIKey of N-(1-amino-1-hydroxyiminopentan-3-yl)-3,4-difluorobenzamide?
The InChIKey is HIPBCCRFFVYEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2N3O2/c1-2-8(6-11(15)17-19)16-12(18)7-3-4-9(13)10(14)5-7/h3-5,8,19H,2,6H2,1H3,(H2,15,17)(H,16,18).
What are the key properties of N-(1-amino-1-hydroxyiminopentan-3-yl)-3,4-difluorobenzamide?
N-(1-amino-1-hydroxyiminopentan-3-yl)-3,4-difluorobenzamide has a molecular weight of 271.27 g/mol, XLogP of 1.61, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-hydroxyiminopentan-3-yl)-3,4-difluorobenzamide is sourced from PubChem (CID 76947874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).