N'-hydroxy-2-[(3,3,3-trifluoropropylamino)methyl]benzenecarboximidamide

C11H14F3N3O — CID 77030623

IUPACN'-hydroxy-2-[(3,3,3-trifluoropropylamino)methyl]benzenecarboximidamide
SMILESNC(=NO)c1ccccc1CNCCC(F)(F)F
InChIInChI=1S/C11H14F3N3O/c12-11(13,14)5-6-16-7-8-3-1-2-4-9(8)10(15)17-18/h1-4,16,18H,5-7H2,(H2,15,17)
InChIKeyZNGILWGMIVEXKN-UHFFFAOYSA-N
MW261.25 g/mol
LogP1.82
Rot. Bonds5

About N'-hydroxy-2-[(3,3,3-trifluoropropylamino)methyl]benzenecarboximidamide

N'-hydroxy-2-[(3,3,3-trifluoropropylamino)methyl]benzenecarboximidamide (PubChem CID 77030623) has the molecular formula C11H14F3N3O and a molecular weight of 261.25 g/mol. Its IUPAC name is N'-hydroxy-2-[(3,3,3-trifluoropropylamino)methyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[(3,3,3-trifluoropropylamino)methyl]benzenecarboximidamide
PubChem CID77030623
Molecular FormulaC11H14F3N3O
Molecular Weight261.25 g/mol
Exact Mass261.11
IUPAC NameN'-hydroxy-2-[(3,3,3-trifluoropropylamino)methyl]benzenecarboximidamide
SMILESNC(=NO)c1ccccc1CNCCC(F)(F)F
InChIInChI=1S/C11H14F3N3O/c12-11(13,14)5-6-16-7-8-3-1-2-4-9(8)10(15)17-18/h1-4,16,18H,5-7H2,(H2,15,17)
InChIKeyZNGILWGMIVEXKN-UHFFFAOYSA-N
XLogP1.82
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.25
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

5-fluoro-N'-hydroxy-2-[(3,3,3-trifluoropropylamino)methyl]benzenecarboximidamide
CID 77030935
N'-hydroxy-2-(propylaminomethyl)benzenecarboximidamide
CID 77028736
N-[2-[[2-(N'-hydroxycarbamimidoyl)phenyl]methylamino]ethyl]acetamide
CID 77027555
2-[(2-ethoxyethylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77025252
5-fluoro-N'-hydroxy-2-[(5,5,5-trifluoropentylamino)methyl]benzenecarboximidamide
CID 115520038
N'-hydroxy-2-[(2-hydroxybutylamino)methyl]benzenecarboximidamide
CID 113492257
N'-hydroxy-2-[(thiophen-2-ylmethylamino)methyl]benzenecarboximidamide
CID 77029595
2-[[(2,4-difluorophenyl)methylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 77027172
N'-hydroxy-2-[[2-(1-methylpiperidin-4-yl)ethylamino]methyl]benzenecarboximidamide
CID 114515915
N'-hydroxy-2-[[3-(methanesulfonamido)propylamino]methyl]benzenecarboximidamide
CID 106339634
N'-hydroxy-2-[(3-methylbut-2-enylamino)methyl]benzenecarboximidamide
CID 114155961
2-[(2,3-dihydroxypropylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77113883

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-[(3,3,3-trifluoropropylamino)methyl]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-2-[(3,3,3-trifluoropropylamino)methyl]benzenecarboximidamide (CID 77030623) is N'-hydroxy-2-[(3,3,3-trifluoropropylamino)methyl]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-2-[(3,3,3-trifluoropropylamino)methyl]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-2-[(3,3,3-trifluoropropylamino)methyl]benzenecarboximidamide is NC(=NO)c1ccccc1CNCCC(F)(F)F.
What is the InChIKey of N'-hydroxy-2-[(3,3,3-trifluoropropylamino)methyl]benzenecarboximidamide?
The InChIKey is ZNGILWGMIVEXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O/c12-11(13,14)5-6-16-7-8-3-1-2-4-9(8)10(15)17-18/h1-4,16,18H,5-7H2,(H2,15,17).
What are the key properties of N'-hydroxy-2-[(3,3,3-trifluoropropylamino)methyl]benzenecarboximidamide?
N'-hydroxy-2-[(3,3,3-trifluoropropylamino)methyl]benzenecarboximidamide has a molecular weight of 261.25 g/mol, XLogP of 1.82, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-[(3,3,3-trifluoropropylamino)methyl]benzenecarboximidamide is sourced from PubChem (CID 77030623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).