3-[4-bromo-2-(trifluoromethyl)anilino]-N'-hydroxybutanimidamide

C11H13BrF3N3O — CID 77027358

IUPAC3-[4-bromo-2-(trifluoromethyl)anilino]-N'-hydroxybutanimidamide
SMILESCC(CC(N)=NO)Nc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C11H13BrF3N3O/c1-6(4-10(16)18-19)17-9-3-2-7(12)5-8(9)11(13,14)15/h2-3,5-6,17,19H,4H2,1H3,(H2,16,18)
InChIKeyHRIGYUJRSTVLIV-UHFFFAOYSA-N
MW340.14 g/mol
LogP3.40
Rot. Bonds4

About 3-[4-bromo-2-(trifluoromethyl)anilino]-N'-hydroxybutanimidamide

3-[4-bromo-2-(trifluoromethyl)anilino]-N'-hydroxybutanimidamide (PubChem CID 77027358) has the molecular formula C11H13BrF3N3O and a molecular weight of 340.14 g/mol. Its IUPAC name is 3-[4-bromo-2-(trifluoromethyl)anilino]-N'-hydroxybutanimidamide.

Molecular Properties

Compound Name3-[4-bromo-2-(trifluoromethyl)anilino]-N'-hydroxybutanimidamide
PubChem CID77027358
Molecular FormulaC11H13BrF3N3O
Molecular Weight340.14 g/mol
Exact Mass339.02
IUPAC Name3-[4-bromo-2-(trifluoromethyl)anilino]-N'-hydroxybutanimidamide
SMILESCC(CC(N)=NO)Nc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C11H13BrF3N3O/c1-6(4-10(16)18-19)17-9-3-2-7(12)5-8(9)11(13,14)15/h2-3,5-6,17,19H,4H2,1H3,(H2,16,18)
InChIKeyHRIGYUJRSTVLIV-UHFFFAOYSA-N
XLogP3.40
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.14
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

3-(5-bromo-2-methylanilino)-N'-hydroxybutanimidamide
CID 77029430
4-bromo-N-(6,6,6-trifluorohexan-2-yl)-2-(trifluoromethyl)aniline
CID 116534532
3-(2-bromoanilino)-N'-hydroxybutanimidamide
CID 77026721
3-(2-fluoro-4-methylanilino)-N'-hydroxybutanimidamide
CID 77028768
3-(4-chloro-2-fluoroanilino)-N'-hydroxybutanimidamide
CID 77030728
3-[4-bromo-2-(trifluoromethyl)anilino]-2-methylpropanamide
CID 60790963
3-(5-bromo-4-fluoro-2-methylanilino)-N'-hydroxybutanimidamide
CID 107592821
3-(2-bromo-3-chloroanilino)-N'-hydroxybutanimidamide
CID 103480356
2-[4-bromo-2-(trifluoromethyl)anilino]-4-methylpentan-1-ol
CID 65485566
2-[4-bromo-2-(trifluoromethyl)anilino]-4-methylpentanoic acid
CID 65482829
3-(2-bromo-5-chloro-4-methylanilino)-N'-hydroxybutanimidamide
CID 104724441
4-bromo-N-(1-pyrazol-1-ylpropan-2-yl)-2-(trifluoromethyl)aniline
CID 65485763

Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-2-(trifluoromethyl)anilino]-N'-hydroxybutanimidamide?
The IUPAC name of 3-[4-bromo-2-(trifluoromethyl)anilino]-N'-hydroxybutanimidamide (CID 77027358) is 3-[4-bromo-2-(trifluoromethyl)anilino]-N'-hydroxybutanimidamide.
What is the SMILES notation for 3-[4-bromo-2-(trifluoromethyl)anilino]-N'-hydroxybutanimidamide?
The canonical SMILES for 3-[4-bromo-2-(trifluoromethyl)anilino]-N'-hydroxybutanimidamide is CC(CC(N)=NO)Nc1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 3-[4-bromo-2-(trifluoromethyl)anilino]-N'-hydroxybutanimidamide?
The InChIKey is HRIGYUJRSTVLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF3N3O/c1-6(4-10(16)18-19)17-9-3-2-7(12)5-8(9)11(13,14)15/h2-3,5-6,17,19H,4H2,1H3,(H2,16,18).
What are the key properties of 3-[4-bromo-2-(trifluoromethyl)anilino]-N'-hydroxybutanimidamide?
3-[4-bromo-2-(trifluoromethyl)anilino]-N'-hydroxybutanimidamide has a molecular weight of 340.14 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 3-[4-bromo-2-(trifluoromethyl)anilino]-N'-hydroxybutanimidamide is sourced from PubChem (CID 77027358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).