2-[(4-bromo-2,6-dimethylanilino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide

C12H15BrF3N3O — CID 103369571

IUPAC2-[(4-bromo-2,6-dimethylanilino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESCc1cc(Br)cc(C)c1NCC(/C(N)=N/O)C(F)(F)F
InChIInChI=1S/C12H15BrF3N3O/c1-6-3-8(13)4-7(2)10(6)18-5-9(11(17)19-20)12(14,15)16/h3-4,9,18,20H,5H2,1-2H3,(H2,17,19)
InChIKeyNGGFODFOYGBERW-UHFFFAOYSA-N
MW354.17 g/mol
LogP3.40
Rot. Bonds4

About 2-[(4-bromo-2,6-dimethylanilino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide

2-[(4-bromo-2,6-dimethylanilino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide (PubChem CID 103369571) has the molecular formula C12H15BrF3N3O and a molecular weight of 354.17 g/mol. Its IUPAC name is 2-[(4-bromo-2,6-dimethylanilino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name2-[(4-bromo-2,6-dimethylanilino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
PubChem CID103369571
Molecular FormulaC12H15BrF3N3O
Molecular Weight354.17 g/mol
Exact Mass353.04
IUPAC Name2-[(4-bromo-2,6-dimethylanilino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESCc1cc(Br)cc(C)c1NCC(/C(N)=N/O)C(F)(F)F
InChIInChI=1S/C12H15BrF3N3O/c1-6-3-8(13)4-7(2)10(6)18-5-9(11(17)19-20)12(14,15)16/h3-4,9,18,20H,5H2,1-2H3,(H2,17,19)
InChIKeyNGGFODFOYGBERW-UHFFFAOYSA-N
XLogP3.40
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.17
LogP ≤ 53.40
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-bromo-N-(2,2-difluoroethyl)-2,6-dimethylaniline
CID 60921488
4-Bromo-2-[(propan-2-ylamino)methyl]-6-(trifluoromethyl)aniline
CID 20319200
(NE)-N-[[5-bromo-2-(propan-2-ylamino)-3-(trifluoromethyl)phenyl]methylidene]hydroxylamine
CID 177304419
N-[[5-bromo-2-(propan-2-ylamino)-3-(trifluoromethyl)phenyl]methylidene]hydroxylamine
CID 177304458
4-bromo-2,6-dimethyl-N-(2,2,3,3-tetrafluoropropyl)aniline
CID 29005260
4-bromo-2,6-dimethyl-N-(2,2,2-trifluoroethyl)aniline
CID 29048990
N-(4-bromo-2,6-dimethylphenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine
CID 60945598
2-[4-bromo-2-(trifluoromethyl)anilino]-N'-hydroxypropanimidamide
CID 64329793
4-bromo-2,6-dimethyl-N-(3,3,3-trifluoropropyl)aniline
CID 64554193
4-bromo-2,6-dimethyl-N-[4-(trifluoromethyl)cyclohexyl]aniline
CID 64754874
4-bromo-2,6-dimethyl-N-[2-(trifluoromethyl)cyclohexyl]aniline
CID 64757070
4-bromo-2,6-dimethyl-N-[3-(trifluoromethyl)cyclohexyl]aniline
CID 64759021

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2,6-dimethylanilino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The IUPAC name of 2-[(4-bromo-2,6-dimethylanilino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide (CID 103369571) is 2-[(4-bromo-2,6-dimethylanilino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide.
What is the SMILES notation for 2-[(4-bromo-2,6-dimethylanilino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The canonical SMILES for 2-[(4-bromo-2,6-dimethylanilino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide is Cc1cc(Br)cc(C)c1NCC(/C(N)=N/O)C(F)(F)F.
What is the InChIKey of 2-[(4-bromo-2,6-dimethylanilino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The InChIKey is NGGFODFOYGBERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF3N3O/c1-6-3-8(13)4-7(2)10(6)18-5-9(11(17)19-20)12(14,15)16/h3-4,9,18,20H,5H2,1-2H3,(H2,17,19).
What are the key properties of 2-[(4-bromo-2,6-dimethylanilino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
2-[(4-bromo-2,6-dimethylanilino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide has a molecular weight of 354.17 g/mol, XLogP of 3.40, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2,6-dimethylanilino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide is sourced from PubChem (CID 103369571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).