3,5-difluoro-N'-hydroxy-4-[methyl-[(2-methylcyclopropyl)methyl]amino]benzenecarboximidamide

C13H17F2N3O — CID 81286690

IUPAC3,5-difluoro-N'-hydroxy-4-[methyl-[(2-methylcyclopropyl)methyl]amino]benzenecarboximidamide
SMILESCC1CC1CN(C)c1c(F)cc(C(N)=NO)cc1F
InChIInChI=1S/C13H17F2N3O/c1-7-3-9(7)6-18(2)12-10(14)4-8(5-11(12)15)13(16)17-19/h4-5,7,9,19H,3,6H2,1-2H3,(H2,16,17)
InChIKeyXZFVPLSCMLBRFV-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.15
Rot. Bonds4

About 3,5-difluoro-N'-hydroxy-4-[methyl-[(2-methylcyclopropyl)methyl]amino]benzenecarboximidamide

3,5-difluoro-N'-hydroxy-4-[methyl-[(2-methylcyclopropyl)methyl]amino]benzenecarboximidamide (PubChem CID 81286690) has the molecular formula C13H17F2N3O and a molecular weight of 269.30 g/mol. Its IUPAC name is 3,5-difluoro-N'-hydroxy-4-[methyl-[(2-methylcyclopropyl)methyl]amino]benzenecarboximidamide.

Molecular Properties

Compound Name3,5-difluoro-N'-hydroxy-4-[methyl-[(2-methylcyclopropyl)methyl]amino]benzenecarboximidamide
PubChem CID81286690
Molecular FormulaC13H17F2N3O
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Name3,5-difluoro-N'-hydroxy-4-[methyl-[(2-methylcyclopropyl)methyl]amino]benzenecarboximidamide
SMILESCC1CC1CN(C)c1c(F)cc(C(N)=NO)cc1F
InChIInChI=1S/C13H17F2N3O/c1-7-3-9(7)6-18(2)12-10(14)4-8(5-11(12)15)13(16)17-19/h4-5,7,9,19H,3,6H2,1-2H3,(H2,16,17)
InChIKeyXZFVPLSCMLBRFV-UHFFFAOYSA-N
XLogP2.15
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.15
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

3,5-difluoro-4-[methyl-[(2-methylcyclopropyl)methyl]amino]benzenecarbothioamide
CID 81285183
4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3,5-difluoro-N'-hydroxybenzenecarboximidamide
CID 81286314
3-fluoro-N'-hydroxy-4-[[(2-methylcyclopropyl)methylamino]methyl]benzenecarboximidamide
CID 113463881
3,5-difluoro-N'-hydroxy-4-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzenecarboximidamide
CID 81286419
3,5-difluoro-N'-hydroxy-4-[methyl-(1-methylpiperidin-3-yl)amino]benzenecarboximidamide
CID 81286510
2-fluoro-N'-hydroxy-3-[[methyl-[(2-methylcyclopropyl)methyl]amino]methyl]benzenecarboximidamide
CID 107116609
3,5-difluoro-N'-hydroxy-4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]benzenecarboximidamide
CID 102781366
4-[cyclohexylmethyl(methyl)amino]-3,5-difluorobenzenecarbothioamide
CID 81286824
4-(cyclopropylmethoxy)-3,5-difluoro-N'-hydroxybenzenecarboximidamide
CID 81285641
3-fluoro-N'-hydroxy-4-[[methyl-(3-methylcyclohexyl)amino]methyl]benzenecarboximidamide
CID 76904288
4-(cyclopentylmethoxy)-3,5-difluoro-N'-hydroxybenzenecarboximidamide
CID 81283453
4-[ethyl(methyl)amino]-3,5-difluorobenzenecarbothioamide
CID 81286537

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-N'-hydroxy-4-[methyl-[(2-methylcyclopropyl)methyl]amino]benzenecarboximidamide?
The IUPAC name of 3,5-difluoro-N'-hydroxy-4-[methyl-[(2-methylcyclopropyl)methyl]amino]benzenecarboximidamide (CID 81286690) is 3,5-difluoro-N'-hydroxy-4-[methyl-[(2-methylcyclopropyl)methyl]amino]benzenecarboximidamide.
What is the SMILES notation for 3,5-difluoro-N'-hydroxy-4-[methyl-[(2-methylcyclopropyl)methyl]amino]benzenecarboximidamide?
The canonical SMILES for 3,5-difluoro-N'-hydroxy-4-[methyl-[(2-methylcyclopropyl)methyl]amino]benzenecarboximidamide is CC1CC1CN(C)c1c(F)cc(C(N)=NO)cc1F.
What is the InChIKey of 3,5-difluoro-N'-hydroxy-4-[methyl-[(2-methylcyclopropyl)methyl]amino]benzenecarboximidamide?
The InChIKey is XZFVPLSCMLBRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3O/c1-7-3-9(7)6-18(2)12-10(14)4-8(5-11(12)15)13(16)17-19/h4-5,7,9,19H,3,6H2,1-2H3,(H2,16,17).
What are the key properties of 3,5-difluoro-N'-hydroxy-4-[methyl-[(2-methylcyclopropyl)methyl]amino]benzenecarboximidamide?
3,5-difluoro-N'-hydroxy-4-[methyl-[(2-methylcyclopropyl)methyl]amino]benzenecarboximidamide has a molecular weight of 269.30 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-N'-hydroxy-4-[methyl-[(2-methylcyclopropyl)methyl]amino]benzenecarboximidamide is sourced from PubChem (CID 81286690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).