2-[[(3-bromophenyl)methyl-methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide

C12H15BrF3N3O — CID 103369295

IUPAC2-[[(3-bromophenyl)methyl-methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESCN(Cc1cccc(Br)c1)CC(/C(N)=N/O)C(F)(F)F
InChIInChI=1S/C12H15BrF3N3O/c1-19(6-8-3-2-4-9(13)5-8)7-10(11(17)18-20)12(14,15)16/h2-5,10,20H,6-7H2,1H3,(H2,17,18)
InChIKeyHGBCFRAZKXNFRR-UHFFFAOYSA-N
MW354.17 g/mol
LogP2.81
Rot. Bonds5

About 2-[[(3-bromophenyl)methyl-methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide

2-[[(3-bromophenyl)methyl-methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide (PubChem CID 103369295) has the molecular formula C12H15BrF3N3O and a molecular weight of 354.17 g/mol. Its IUPAC name is 2-[[(3-bromophenyl)methyl-methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name2-[[(3-bromophenyl)methyl-methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
PubChem CID103369295
Molecular FormulaC12H15BrF3N3O
Molecular Weight354.17 g/mol
Exact Mass353.04
IUPAC Name2-[[(3-bromophenyl)methyl-methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESCN(Cc1cccc(Br)c1)CC(/C(N)=N/O)C(F)(F)F
InChIInChI=1S/C12H15BrF3N3O/c1-19(6-8-3-2-4-9(13)5-8)7-10(11(17)18-20)12(14,15)16/h2-5,10,20H,6-7H2,1H3,(H2,17,18)
InChIKeyHGBCFRAZKXNFRR-UHFFFAOYSA-N
XLogP2.81
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.17
LogP ≤ 52.81
H-Bond Donors ≤ 52
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

1-[(3-bromophenyl)methyl-methylamino]propan-2-ol
CID 61416066
3,3,3-trifluoro-2-[[methyl-[(3-methylphenyl)methyl]amino]methyl]propanethioamide
CID 103368571
3,3,3-trifluoro-N'-hydroxy-2-[[methyl(2-methylpropyl)amino]methyl]propanimidamide
CID 103369251
4-[(3-bromophenyl)methyl-methylamino]-N'-hydroxybutanimidamide
CID 61416205
2-[(3-bromophenyl)sulfanylmethyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103371341
N-[(3-bromophenyl)methyl]-N,2-dimethylbutan-1-amine
CID 55136782
3-amino-4-[(3-bromophenyl)methyl-methylamino]butanoic acid
CID 115241775
1-N-[(3-bromophenyl)methyl]-3-methoxy-1-N-methylpropane-1,2-diamine
CID 81102377
1-N-[(3-bromophenyl)methyl]-1-N-methyl-4-phenylbutane-1,2-diamine
CID 114929581
3-[(3-bromophenyl)methyl-methylamino]-2-phenylpropanoic acid
CID 63072802
3-[(3-bromophenyl)methyl-methylamino]-2-methyl-1-phenylpropan-1-ol
CID 62617313
2-amino-N-[(3-bromophenyl)methyl]-3,3,3-trifluoro-N,2-dimethylpropanamide
CID 79804996

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-bromophenyl)methyl-methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The IUPAC name of 2-[[(3-bromophenyl)methyl-methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide (CID 103369295) is 2-[[(3-bromophenyl)methyl-methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide.
What is the SMILES notation for 2-[[(3-bromophenyl)methyl-methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The canonical SMILES for 2-[[(3-bromophenyl)methyl-methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide is CN(Cc1cccc(Br)c1)CC(/C(N)=N/O)C(F)(F)F.
What is the InChIKey of 2-[[(3-bromophenyl)methyl-methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The InChIKey is HGBCFRAZKXNFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF3N3O/c1-19(6-8-3-2-4-9(13)5-8)7-10(11(17)18-20)12(14,15)16/h2-5,10,20H,6-7H2,1H3,(H2,17,18).
What are the key properties of 2-[[(3-bromophenyl)methyl-methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
2-[[(3-bromophenyl)methyl-methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide has a molecular weight of 354.17 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-bromophenyl)methyl-methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide is sourced from PubChem (CID 103369295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).