2-[[1-(4-bromophenyl)ethylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide

C12H15BrF3N3O — CID 103369828

IUPAC2-[[1-(4-bromophenyl)ethylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESCC(NCC(/C(N)=N/O)C(F)(F)F)c1ccc(Br)cc1
InChIInChI=1S/C12H15BrF3N3O/c1-7(8-2-4-9(13)5-3-8)18-6-10(11(17)19-20)12(14,15)16/h2-5,7,10,18,20H,6H2,1H3,(H2,17,19)
InChIKeyNJVNUTXCADQCOH-UHFFFAOYSA-N
MW354.17 g/mol
LogP3.02
Rot. Bonds5

About 2-[[1-(4-bromophenyl)ethylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide

2-[[1-(4-bromophenyl)ethylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide (PubChem CID 103369828) has the molecular formula C12H15BrF3N3O and a molecular weight of 354.17 g/mol. Its IUPAC name is 2-[[1-(4-bromophenyl)ethylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name2-[[1-(4-bromophenyl)ethylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
PubChem CID103369828
Molecular FormulaC12H15BrF3N3O
Molecular Weight354.17 g/mol
Exact Mass353.04
IUPAC Name2-[[1-(4-bromophenyl)ethylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESCC(NCC(/C(N)=N/O)C(F)(F)F)c1ccc(Br)cc1
InChIInChI=1S/C12H15BrF3N3O/c1-7(8-2-4-9(13)5-3-8)18-6-10(11(17)19-20)12(14,15)16/h2-5,7,10,18,20H,6H2,1H3,(H2,17,19)
InChIKeyNJVNUTXCADQCOH-UHFFFAOYSA-N
XLogP3.02
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.17
LogP ≤ 53.02
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

2-[[1-(4-chlorophenyl)ethylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369814
3,3,3-trifluoro-N'-hydroxy-2-[[[(1S)-1-phenylethyl]amino]methyl]propanimidamide
CID 103369723
3,3,3-trifluoro-N'-hydroxy-2-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]propanimidamide
CID 103370036
3,3,3-trifluoro-N'-hydroxy-2-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]propanimidamide
CID 103370044
3,3,3-trifluoro-N'-hydroxy-2-[(1-pyridin-2-ylethylamino)methyl]propanimidamide
CID 103369637
3,3,3-trifluoro-N'-hydroxy-2-[(4-propan-2-ylanilino)methyl]propanimidamide
CID 103369528
3,3,3-trifluoro-N'-hydroxy-2-[(3-methylbutan-2-ylamino)methyl]propanimidamide
CID 103369461
(2S)-1-[[(1S)-1-(4-bromophenyl)ethyl]amino]propan-2-ol
CID 93082226
3,3,3-trifluoro-N'-hydroxy-2-[[(2-hydroxy-1-phenylethyl)amino]methyl]propanimidamide
CID 103369455
2-[(4-bromo-2,6-dimethylanilino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369571
N-[1-(4-bromophenyl)ethyl]-2,2,2-trifluoroethanamine;hydrochloride
CID 172883235
2-[(4-bromo-2,6-difluoroanilino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369919

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-bromophenyl)ethylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The IUPAC name of 2-[[1-(4-bromophenyl)ethylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide (CID 103369828) is 2-[[1-(4-bromophenyl)ethylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide.
What is the SMILES notation for 2-[[1-(4-bromophenyl)ethylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The canonical SMILES for 2-[[1-(4-bromophenyl)ethylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide is CC(NCC(/C(N)=N/O)C(F)(F)F)c1ccc(Br)cc1.
What is the InChIKey of 2-[[1-(4-bromophenyl)ethylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The InChIKey is NJVNUTXCADQCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF3N3O/c1-7(8-2-4-9(13)5-3-8)18-6-10(11(17)19-20)12(14,15)16/h2-5,7,10,18,20H,6H2,1H3,(H2,17,19).
What are the key properties of 2-[[1-(4-bromophenyl)ethylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
2-[[1-(4-bromophenyl)ethylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide has a molecular weight of 354.17 g/mol, XLogP of 3.02, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-bromophenyl)ethylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide is sourced from PubChem (CID 103369828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).