5-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide

C12H17F2N3O3 — CID 106177194

IUPAC5-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
SMILESCOc1ccc(CNCC(F)(F)CO)cc1/C(N)=N/O
InChIInChI=1S/C12H17F2N3O3/c1-20-10-3-2-8(4-9(10)11(15)17-19)5-16-6-12(13,14)7-18/h2-4,16,18-19H,5-7H2,1H3,(H2,15,17)
InChIKeyLMTNSVPAUUKJFD-UHFFFAOYSA-N
MW289.28 g/mol
LogP0.51
Rot. Bonds7

About 5-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide

5-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide (PubChem CID 106177194) has the molecular formula C12H17F2N3O3 and a molecular weight of 289.28 g/mol. Its IUPAC name is 5-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide.

Molecular Properties

Compound Name5-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
PubChem CID106177194
Molecular FormulaC12H17F2N3O3
Molecular Weight289.28 g/mol
Exact Mass289.12
IUPAC Name5-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
SMILESCOc1ccc(CNCC(F)(F)CO)cc1/C(N)=N/O
InChIInChI=1S/C12H17F2N3O3/c1-20-10-3-2-8(4-9(10)11(15)17-19)5-16-6-12(13,14)7-18/h2-4,16,18-19H,5-7H2,1H3,(H2,15,17)
InChIKeyLMTNSVPAUUKJFD-UHFFFAOYSA-N
XLogP0.51
TPSA100.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 50.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

N'-hydroxy-5-[(3-hydroxypropylamino)methyl]-2-methoxybenzenecarboximidamide
CID 77065859
N'-hydroxy-2-methoxy-5-(propylaminomethyl)benzenecarboximidamide
CID 77065913
2,2-difluoro-3-[(3-fluoro-4-methoxyphenyl)methylamino]propan-1-ol
CID 113462742
5-[(cyclopropylmethylamino)methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 77065912
N'-hydroxy-5-[[2-(2-hydroxyethoxy)ethylamino]methyl]-2-methoxybenzenecarboximidamide
CID 77065968
3-[[3-(N'-hydroxycarbamimidoyl)-4-methoxyphenyl]methylamino]propanamide
CID 77065797
N'-hydroxy-2-methoxy-5-[(2-methylsulfanylethylamino)methyl]benzenecarboximidamide
CID 65340181
N'-hydroxy-2-methoxy-5-[(1,2-oxazol-5-ylmethylamino)methyl]benzenecarboximidamide
CID 106418431
N'-hydroxy-2-methoxy-5-[(2-propan-2-yloxyethylamino)methyl]benzenecarboximidamide
CID 104762048
3-[[3-(N'-hydroxycarbamimidoyl)-4-methoxyphenyl]methylamino]-N-methylpropanamide
CID 77066079
5-[(3-ethoxypropylamino)methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 77065815
N'-hydroxy-2-methoxy-5-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]benzenecarboximidamide
CID 106372791

Frequently Asked Questions

What is the IUPAC name of 5-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide?
The IUPAC name of 5-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide (CID 106177194) is 5-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide.
What is the SMILES notation for 5-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide?
The canonical SMILES for 5-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide is COc1ccc(CNCC(F)(F)CO)cc1/C(N)=N/O.
What is the InChIKey of 5-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide?
The InChIKey is LMTNSVPAUUKJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N3O3/c1-20-10-3-2-8(4-9(10)11(15)17-19)5-16-6-12(13,14)7-18/h2-4,16,18-19H,5-7H2,1H3,(H2,15,17).
What are the key properties of 5-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide?
5-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide has a molecular weight of 289.28 g/mol, XLogP of 0.51, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide is sourced from PubChem (CID 106177194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).