2-bromo-N'-hydroxy-6-[4-(trifluoromethyl)piperidin-1-yl]benzenecarboximidamide

C13H15BrF3N3O — CID 114883297

IUPAC2-bromo-N'-hydroxy-6-[4-(trifluoromethyl)piperidin-1-yl]benzenecarboximidamide
SMILESN/C(=N/O)c1c(Br)cccc1N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C13H15BrF3N3O/c14-9-2-1-3-10(11(9)12(18)19-21)20-6-4-8(5-7-20)13(15,16)17/h1-3,8,21H,4-7H2,(H2,18,19)
InChIKeyJFEHYMHMRNYWTJ-UHFFFAOYSA-N
MW366.18 g/mol
LogP3.32
Rot. Bonds2

About 2-bromo-N'-hydroxy-6-[4-(trifluoromethyl)piperidin-1-yl]benzenecarboximidamide

2-bromo-N'-hydroxy-6-[4-(trifluoromethyl)piperidin-1-yl]benzenecarboximidamide (PubChem CID 114883297) has the molecular formula C13H15BrF3N3O and a molecular weight of 366.18 g/mol. Its IUPAC name is 2-bromo-N'-hydroxy-6-[4-(trifluoromethyl)piperidin-1-yl]benzenecarboximidamide.

Molecular Properties

Compound Name2-bromo-N'-hydroxy-6-[4-(trifluoromethyl)piperidin-1-yl]benzenecarboximidamide
PubChem CID114883297
Molecular FormulaC13H15BrF3N3O
Molecular Weight366.18 g/mol
Exact Mass365.04
IUPAC Name2-bromo-N'-hydroxy-6-[4-(trifluoromethyl)piperidin-1-yl]benzenecarboximidamide
SMILESN/C(=N/O)c1c(Br)cccc1N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C13H15BrF3N3O/c14-9-2-1-3-10(11(9)12(18)19-21)20-6-4-8(5-7-20)13(15,16)17/h1-3,8,21H,4-7H2,(H2,18,19)
InChIKeyJFEHYMHMRNYWTJ-UHFFFAOYSA-N
XLogP3.32
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.18
LogP ≤ 53.32
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

2-bromo-N'-hydroxy-6-(4-propan-2-ylazepan-1-yl)benzenecarboximidamide
CID 114883288
2-bromo-6-[4-(cyclopropylmethyl)piperazin-1-yl]-N'-hydroxybenzenecarboximidamide
CID 114883165
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-bromo-N'-hydroxybenzenecarboximidamide
CID 114883329
2-bromo-N'-hydroxy-6-(4-propylpiperazin-1-yl)benzenecarboximidamide
CID 114883077
2-bromo-N'-hydroxy-6-(4-hydroxy-4-methylazepan-1-yl)benzenecarboximidamide
CID 107404768
2-bromo-N'-hydroxy-6-[3-(methoxymethyl)piperidin-1-yl]benzenecarboximidamide
CID 106587055
2-bromo-6-(2,2-dimethylthiomorpholin-4-yl)-N'-hydroxybenzenecarboximidamide
CID 114883354
2-chloro-N'-hydroxy-6-(4-propylpiperidin-1-yl)benzenecarboximidamide
CID 76945092
2-bromo-6-(2-ethylazepan-1-yl)-N'-hydroxybenzenecarboximidamide
CID 114883345
2-bromo-6-(4-tert-butylpiperidin-1-yl)benzoic acid
CID 114888088
2-bromo-6-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-N'-hydroxybenzenecarboximidamide
CID 114883248
2-bromo-6-(2,4-dimethylpyrrolidin-1-yl)-N'-hydroxybenzenecarboximidamide
CID 114883357

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N'-hydroxy-6-[4-(trifluoromethyl)piperidin-1-yl]benzenecarboximidamide?
The IUPAC name of 2-bromo-N'-hydroxy-6-[4-(trifluoromethyl)piperidin-1-yl]benzenecarboximidamide (CID 114883297) is 2-bromo-N'-hydroxy-6-[4-(trifluoromethyl)piperidin-1-yl]benzenecarboximidamide.
What is the SMILES notation for 2-bromo-N'-hydroxy-6-[4-(trifluoromethyl)piperidin-1-yl]benzenecarboximidamide?
The canonical SMILES for 2-bromo-N'-hydroxy-6-[4-(trifluoromethyl)piperidin-1-yl]benzenecarboximidamide is N/C(=N/O)c1c(Br)cccc1N1CCC(C(F)(F)F)CC1.
What is the InChIKey of 2-bromo-N'-hydroxy-6-[4-(trifluoromethyl)piperidin-1-yl]benzenecarboximidamide?
The InChIKey is JFEHYMHMRNYWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF3N3O/c14-9-2-1-3-10(11(9)12(18)19-21)20-6-4-8(5-7-20)13(15,16)17/h1-3,8,21H,4-7H2,(H2,18,19).
What are the key properties of 2-bromo-N'-hydroxy-6-[4-(trifluoromethyl)piperidin-1-yl]benzenecarboximidamide?
2-bromo-N'-hydroxy-6-[4-(trifluoromethyl)piperidin-1-yl]benzenecarboximidamide has a molecular weight of 366.18 g/mol, XLogP of 3.32, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N'-hydroxy-6-[4-(trifluoromethyl)piperidin-1-yl]benzenecarboximidamide is sourced from PubChem (CID 114883297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).