2-chloro-N'-hydroxy-6-[3-(trifluoromethyl)piperidin-1-yl]benzenecarboximidamide

C13H15ClF3N3O — CID 77073286

IUPAC2-chloro-N'-hydroxy-6-[3-(trifluoromethyl)piperidin-1-yl]benzenecarboximidamide
SMILESNC(=NO)c1c(Cl)cccc1N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C13H15ClF3N3O/c14-9-4-1-5-10(11(9)12(18)19-21)20-6-2-3-8(7-20)13(15,16)17/h1,4-5,8,21H,2-3,6-7H2,(H2,18,19)
InChIKeyWKMJVASFHLNRKQ-UHFFFAOYSA-N
MW321.73 g/mol
LogP3.21
Rot. Bonds2

About 2-chloro-N'-hydroxy-6-[3-(trifluoromethyl)piperidin-1-yl]benzenecarboximidamide

2-chloro-N'-hydroxy-6-[3-(trifluoromethyl)piperidin-1-yl]benzenecarboximidamide (PubChem CID 77073286) has the molecular formula C13H15ClF3N3O and a molecular weight of 321.73 g/mol. Its IUPAC name is 2-chloro-N'-hydroxy-6-[3-(trifluoromethyl)piperidin-1-yl]benzenecarboximidamide.

Molecular Properties

Compound Name2-chloro-N'-hydroxy-6-[3-(trifluoromethyl)piperidin-1-yl]benzenecarboximidamide
PubChem CID77073286
Molecular FormulaC13H15ClF3N3O
Molecular Weight321.73 g/mol
Exact Mass321.09
IUPAC Name2-chloro-N'-hydroxy-6-[3-(trifluoromethyl)piperidin-1-yl]benzenecarboximidamide
SMILESNC(=NO)c1c(Cl)cccc1N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C13H15ClF3N3O/c14-9-4-1-5-10(11(9)12(18)19-21)20-6-2-3-8(7-20)13(15,16)17/h1,4-5,8,21H,2-3,6-7H2,(H2,18,19)
InChIKeyWKMJVASFHLNRKQ-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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N'-hydroxy-6-[3-(trifluoromethyl)piperidin-1-yl]benzenecarboximidamide?
The IUPAC name of 2-chloro-N'-hydroxy-6-[3-(trifluoromethyl)piperidin-1-yl]benzenecarboximidamide (CID 77073286) is 2-chloro-N'-hydroxy-6-[3-(trifluoromethyl)piperidin-1-yl]benzenecarboximidamide.
What is the SMILES notation for 2-chloro-N'-hydroxy-6-[3-(trifluoromethyl)piperidin-1-yl]benzenecarboximidamide?
The canonical SMILES for 2-chloro-N'-hydroxy-6-[3-(trifluoromethyl)piperidin-1-yl]benzenecarboximidamide is NC(=NO)c1c(Cl)cccc1N1CCCC(C(F)(F)F)C1.
What is the InChIKey of 2-chloro-N'-hydroxy-6-[3-(trifluoromethyl)piperidin-1-yl]benzenecarboximidamide?
The InChIKey is WKMJVASFHLNRKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF3N3O/c14-9-4-1-5-10(11(9)12(18)19-21)20-6-2-3-8(7-20)13(15,16)17/h1,4-5,8,21H,2-3,6-7H2,(H2,18,19).
What are the key properties of 2-chloro-N'-hydroxy-6-[3-(trifluoromethyl)piperidin-1-yl]benzenecarboximidamide?
2-chloro-N'-hydroxy-6-[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 2-chloro-N'-hydroxy-6-[3-(trifluoromethyl)piperidin-1-yl]benzenecarboximidamide is sourced from PubChem (CID 77073286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).