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

C14H18F3N3O — CID 77073301

IUPACN'-hydroxy-3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]benzenecarboximidamide
SMILESNC(=NO)c1cccc(CN2CCCC(C(F)(F)F)C2)c1
InChIInChI=1S/C14H18F3N3O/c15-14(16,17)12-5-2-6-20(9-12)8-10-3-1-4-11(7-10)13(18)19-21/h1,3-4,7,12,21H,2,5-6,8-9H2,(H2,18,19)
InChIKeyUSKOUDBFWHRTDX-UHFFFAOYSA-N
MW301.31 g/mol
LogP2.56
Rot. Bonds3

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

N'-hydroxy-3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]benzenecarboximidamide (PubChem CID 77073301) has the molecular formula C14H18F3N3O and a molecular weight of 301.31 g/mol. Its IUPAC name is N'-hydroxy-3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]benzenecarboximidamide
PubChem CID77073301
Molecular FormulaC14H18F3N3O
Molecular Weight301.31 g/mol
Exact Mass301.14
IUPAC NameN'-hydroxy-3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]benzenecarboximidamide
SMILESNC(=NO)c1cccc(CN2CCCC(C(F)(F)F)C2)c1
InChIInChI=1S/C14H18F3N3O/c15-14(16,17)12-5-2-6-20(9-12)8-10-3-1-4-11(7-10)13(18)19-21/h1,3-4,7,12,21H,2,5-6,8-9H2,(H2,18,19)
InChIKeyUSKOUDBFWHRTDX-UHFFFAOYSA-N
XLogP2.56
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 52.56
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 N'-hydroxy-3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]benzenecarboximidamide (CID 77073301) is N'-hydroxy-3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]benzenecarboximidamide is NC(=NO)c1cccc(CN2CCCC(C(F)(F)F)C2)c1.
What is the InChIKey of N'-hydroxy-3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]benzenecarboximidamide?
The InChIKey is USKOUDBFWHRTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O/c15-14(16,17)12-5-2-6-20(9-12)8-10-3-1-4-11(7-10)13(18)19-21/h1,3-4,7,12,21H,2,5-6,8-9H2,(H2,18,19).
What are the key properties of N'-hydroxy-3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]benzenecarboximidamide?
N'-hydroxy-3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]benzenecarboximidamide has a molecular weight of 301.31 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]benzenecarboximidamide is sourced from PubChem (CID 77073301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).