3-chloro-N'-hydroxy-4-[3-(trifluoromethyl)piperidin-1-yl]benzenecarboximidamide

C13H15ClF3N3O — CID 77073276

IUPAC3-chloro-N'-hydroxy-4-[3-(trifluoromethyl)piperidin-1-yl]benzenecarboximidamide
SMILESNC(=NO)c1ccc(N2CCCC(C(F)(F)F)C2)c(Cl)c1
InChIInChI=1S/C13H15ClF3N3O/c14-10-6-8(12(18)19-21)3-4-11(10)20-5-1-2-9(7-20)13(15,16)17/h3-4,6,9,21H,1-2,5,7H2,(H2,18,19)
InChIKeyRYWPOAALSQNCRI-UHFFFAOYSA-N
MW321.73 g/mol
LogP3.21
Rot. Bonds2

About 3-chloro-N'-hydroxy-4-[3-(trifluoromethyl)piperidin-1-yl]benzenecarboximidamide

3-chloro-N'-hydroxy-4-[3-(trifluoromethyl)piperidin-1-yl]benzenecarboximidamide (PubChem CID 77073276) has the molecular formula C13H15ClF3N3O and a molecular weight of 321.73 g/mol. Its IUPAC name is 3-chloro-N'-hydroxy-4-[3-(trifluoromethyl)piperidin-1-yl]benzenecarboximidamide.

Molecular Properties

Compound Name3-chloro-N'-hydroxy-4-[3-(trifluoromethyl)piperidin-1-yl]benzenecarboximidamide
PubChem CID77073276
Molecular FormulaC13H15ClF3N3O
Molecular Weight321.73 g/mol
Exact Mass321.09
IUPAC Name3-chloro-N'-hydroxy-4-[3-(trifluoromethyl)piperidin-1-yl]benzenecarboximidamide
SMILESNC(=NO)c1ccc(N2CCCC(C(F)(F)F)C2)c(Cl)c1
InChIInChI=1S/C13H15ClF3N3O/c14-10-6-8(12(18)19-21)3-4-11(10)20-5-1-2-9(7-20)13(15,16)17/h3-4,6,9,21H,1-2,5,7H2,(H2,18,19)
InChIKeyRYWPOAALSQNCRI-UHFFFAOYSA-N
XLogP3.21
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.73
LogP ≤ 53.21
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

3-chloro-4-(3-ethylpiperidin-1-yl)-N'-hydroxybenzenecarboximidamide
CID 76984457
3-chloro-N'-hydroxy-4-(3-methoxypiperidin-1-yl)benzenecarboximidamide
CID 102958284
3-chloro-N'-hydroxy-4-(3-propoxypiperidin-1-yl)benzenecarboximidamide
CID 76984144
1-[2-chloro-4-(chloromethyl)phenyl]-3-(trifluoromethyl)piperidine
CID 81152506
3-chloro-N'-hydroxy-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzenecarboximidamide
CID 77048364
3-chloro-4-(2,6-dimethylthiomorpholin-4-yl)-N'-hydroxybenzenecarboximidamide
CID 77020681
3-bromo-4-(3-ethylpiperidin-1-yl)-N'-hydroxybenzenecarboximidamide
CID 82799177
3-bromo-4-[3-(dimethylamino)piperidin-1-yl]-N'-hydroxybenzenecarboximidamide
CID 82799919
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-bromo-N'-hydroxybenzenecarboximidamide
CID 82799287
3-fluoro-N'-hydroxy-4-pyrrolidin-1-ylbenzenecarboximidamide
CID 43658117
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-bromo-N'-hydroxybenzenecarboximidamide
CID 82787021
2-amino-3-[3-(trifluoromethyl)piperidin-1-yl]phenol
CID 168654651

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N'-hydroxy-4-[3-(trifluoromethyl)piperidin-1-yl]benzenecarboximidamide?
The IUPAC name of 3-chloro-N'-hydroxy-4-[3-(trifluoromethyl)piperidin-1-yl]benzenecarboximidamide (CID 77073276) is 3-chloro-N'-hydroxy-4-[3-(trifluoromethyl)piperidin-1-yl]benzenecarboximidamide.
What is the SMILES notation for 3-chloro-N'-hydroxy-4-[3-(trifluoromethyl)piperidin-1-yl]benzenecarboximidamide?
The canonical SMILES for 3-chloro-N'-hydroxy-4-[3-(trifluoromethyl)piperidin-1-yl]benzenecarboximidamide is NC(=NO)c1ccc(N2CCCC(C(F)(F)F)C2)c(Cl)c1.
What is the InChIKey of 3-chloro-N'-hydroxy-4-[3-(trifluoromethyl)piperidin-1-yl]benzenecarboximidamide?
The InChIKey is RYWPOAALSQNCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF3N3O/c14-10-6-8(12(18)19-21)3-4-11(10)20-5-1-2-9(7-20)13(15,16)17/h3-4,6,9,21H,1-2,5,7H2,(H2,18,19).
What are the key properties of 3-chloro-N'-hydroxy-4-[3-(trifluoromethyl)piperidin-1-yl]benzenecarboximidamide?
3-chloro-N'-hydroxy-4-[3-(trifluoromethyl)piperidin-1-yl]benzenecarboximidamide has a molecular weight of 321.73 g/mol, XLogP of 3.21, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N'-hydroxy-4-[3-(trifluoromethyl)piperidin-1-yl]benzenecarboximidamide is sourced from PubChem (CID 77073276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).