3-[(5-bromo-2-fluorophenyl)methylamino]-N'-hydroxypentanimidamide

C12H17BrFN3O — CID 77032559

IUPAC3-[(5-bromo-2-fluorophenyl)methylamino]-N'-hydroxypentanimidamide
SMILESCCC(CC(N)=NO)NCc1cc(Br)ccc1F
InChIInChI=1S/C12H17BrFN3O/c1-2-10(6-12(15)17-18)16-7-8-5-9(13)3-4-11(8)14/h3-5,10,16,18H,2,6-7H2,1H3,(H2,15,17)
InChIKeyCVFZFYSHNWMCSX-UHFFFAOYSA-N
MW318.19 g/mol
LogP2.59
Rot. Bonds6

About 3-[(5-bromo-2-fluorophenyl)methylamino]-N'-hydroxypentanimidamide

3-[(5-bromo-2-fluorophenyl)methylamino]-N'-hydroxypentanimidamide (PubChem CID 77032559) has the molecular formula C12H17BrFN3O and a molecular weight of 318.19 g/mol. Its IUPAC name is 3-[(5-bromo-2-fluorophenyl)methylamino]-N'-hydroxypentanimidamide.

Molecular Properties

Compound Name3-[(5-bromo-2-fluorophenyl)methylamino]-N'-hydroxypentanimidamide
PubChem CID77032559
Molecular FormulaC12H17BrFN3O
Molecular Weight318.19 g/mol
Exact Mass317.05
IUPAC Name3-[(5-bromo-2-fluorophenyl)methylamino]-N'-hydroxypentanimidamide
SMILESCCC(CC(N)=NO)NCc1cc(Br)ccc1F
InChIInChI=1S/C12H17BrFN3O/c1-2-10(6-12(15)17-18)16-7-8-5-9(13)3-4-11(8)14/h3-5,10,16,18H,2,6-7H2,1H3,(H2,15,17)
InChIKeyCVFZFYSHNWMCSX-UHFFFAOYSA-N
XLogP2.59
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 52.59
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'}

Analyze 3-[(5-bromo-2-fluorophenyl)methylamino]-N'-hydroxypentanimidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(5-bromo-2-fluorophenyl)methylamino]pentan-1-ol
CID 111449155
2-(5-bromo-2-fluorophenyl)-N'-hydroxyethanimidamide
CID 57364800
3-[(4-chlorophenyl)methylamino]-N'-hydroxypentanimidamide
CID 77027152
N'-hydroxy-3-[(2-methylphenyl)methylamino]pentanimidamide
CID 77029037
3-(2,5-dibromoanilino)-N'-hydroxypentanimidamide
CID 77032771
3-(3,4-difluoroanilino)-N'-hydroxypentanimidamide
CID 77026244
(2S)-2-[(4-bromo-2-fluorophenyl)methylamino]butan-1-ol
CID 51863621
3-[(5-bromo-2-fluorophenyl)methylamino]-2-methylbutan-2-ol
CID 62816209
N-[(5-bromo-2-fluorophenyl)methyl]-1-ethoxy-3-methylbutan-2-amine
CID 103271161
2-(4-bromo-2-fluorophenyl)-N'-hydroxyethanimidamide
CID 14677832
N-[(1Z)-1-amino-1-hydroxyiminopentan-3-yl]-4-bromo-2-methylbenzamide
CID 55101444
N-[(5-bromo-2-fluorophenyl)methyl]-1-(2-fluorophenyl)propan-1-amine
CID 115994361

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-fluorophenyl)methylamino]-N'-hydroxypentanimidamide?
The IUPAC name of 3-[(5-bromo-2-fluorophenyl)methylamino]-N'-hydroxypentanimidamide (CID 77032559) is 3-[(5-bromo-2-fluorophenyl)methylamino]-N'-hydroxypentanimidamide.
What is the SMILES notation for 3-[(5-bromo-2-fluorophenyl)methylamino]-N'-hydroxypentanimidamide?
The canonical SMILES for 3-[(5-bromo-2-fluorophenyl)methylamino]-N'-hydroxypentanimidamide is CCC(CC(N)=NO)NCc1cc(Br)ccc1F.
What is the InChIKey of 3-[(5-bromo-2-fluorophenyl)methylamino]-N'-hydroxypentanimidamide?
The InChIKey is CVFZFYSHNWMCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrFN3O/c1-2-10(6-12(15)17-18)16-7-8-5-9(13)3-4-11(8)14/h3-5,10,16,18H,2,6-7H2,1H3,(H2,15,17).
What are the key properties of 3-[(5-bromo-2-fluorophenyl)methylamino]-N'-hydroxypentanimidamide?
3-[(5-bromo-2-fluorophenyl)methylamino]-N'-hydroxypentanimidamide has a molecular weight of 318.19 g/mol, XLogP of 2.59, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-fluorophenyl)methylamino]-N'-hydroxypentanimidamide is sourced from PubChem (CID 77032559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).