4-[(4-bromo-2-methylanilino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide

C15H15BrFN3O — CID 77026559

IUPAC4-[(4-bromo-2-methylanilino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
SMILESCc1cc(Br)ccc1NCc1ccc(C(N)=NO)cc1F
InChIInChI=1S/C15H15BrFN3O/c1-9-6-12(16)4-5-14(9)19-8-11-3-2-10(7-13(11)17)15(18)20-21/h2-7,19,21H,8H2,1H3,(H2,18,20)
InChIKeyLBRCGGGCNZIYLC-UHFFFAOYSA-N
MW352.21 g/mol
LogP3.60
Rot. Bonds4

About 4-[(4-bromo-2-methylanilino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide

4-[(4-bromo-2-methylanilino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide (PubChem CID 77026559) has the molecular formula C15H15BrFN3O and a molecular weight of 352.21 g/mol. Its IUPAC name is 4-[(4-bromo-2-methylanilino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name4-[(4-bromo-2-methylanilino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
PubChem CID77026559
Molecular FormulaC15H15BrFN3O
Molecular Weight352.21 g/mol
Exact Mass351.04
IUPAC Name4-[(4-bromo-2-methylanilino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
SMILESCc1cc(Br)ccc1NCc1ccc(C(N)=NO)cc1F
InChIInChI=1S/C15H15BrFN3O/c1-9-6-12(16)4-5-14(9)19-8-11-3-2-10(7-13(11)17)15(18)20-21/h2-7,19,21H,8H2,1H3,(H2,18,20)
InChIKeyLBRCGGGCNZIYLC-UHFFFAOYSA-N
XLogP3.60
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.21
LogP ≤ 53.60
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-[(3-bromo-2-methylanilino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 107635822
4-[(3,5-difluoroanilino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 77029354
4-[(5-bromo-2-methylanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77030275
3-fluoro-N'-hydroxy-4-[(2,4,4-trimethylpentan-2-ylamino)methyl]benzenecarboximidamide
CID 77031772
N-[(4-bromo-2-fluorophenyl)methyl]-2,5-dimethylaniline
CID 43242955
3-fluoro-N'-hydroxy-4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]benzenecarboximidamide
CID 115360512
2-[(4-bromo-2-fluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77026824
3-fluoro-N'-hydroxy-4-(hydroxymethyl)benzenecarboximidamide
CID 50941129
4-bromo-N-[(5-fluoro-2-methylphenyl)methyl]-2-methylaniline
CID 105370653
4-[(4-bromophenyl)methoxymethyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 82805765
3-fluoro-N'-hydroxy-4-[(3-methylsulfonylpropylamino)methyl]benzenecarboximidamide
CID 77031947
3-fluoro-N'-hydroxy-4-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]benzenecarboximidamide
CID 106148635

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-2-methylanilino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 4-[(4-bromo-2-methylanilino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide (CID 77026559) is 4-[(4-bromo-2-methylanilino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-[(4-bromo-2-methylanilino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-[(4-bromo-2-methylanilino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide is Cc1cc(Br)ccc1NCc1ccc(C(N)=NO)cc1F.
What is the InChIKey of 4-[(4-bromo-2-methylanilino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide?
The InChIKey is LBRCGGGCNZIYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrFN3O/c1-9-6-12(16)4-5-14(9)19-8-11-3-2-10(7-13(11)17)15(18)20-21/h2-7,19,21H,8H2,1H3,(H2,18,20).
What are the key properties of 4-[(4-bromo-2-methylanilino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide?
4-[(4-bromo-2-methylanilino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide has a molecular weight of 352.21 g/mol, XLogP of 3.60, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-2-methylanilino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 77026559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).