3-[(3,3-difluorocyclohexyl)methyl-methylamino]-N'-hydroxy-2-methylpropanimidamide

C12H23F2N3O — CID 114224121

IUPAC3-[(3,3-difluorocyclohexyl)methyl-methylamino]-N'-hydroxy-2-methylpropanimidamide
SMILESCC(CN(C)CC1CCCC(F)(F)C1)C(N)=NO
InChIInChI=1S/C12H23F2N3O/c1-9(11(15)16-18)7-17(2)8-10-4-3-5-12(13,14)6-10/h9-10,18H,3-8H2,1-2H3,(H2,15,16)
InChIKeySFYGWUPTSXZQED-UHFFFAOYSA-N
MW263.33 g/mol
LogP2.13
Rot. Bonds5

About 3-[(3,3-difluorocyclohexyl)methyl-methylamino]-N'-hydroxy-2-methylpropanimidamide

3-[(3,3-difluorocyclohexyl)methyl-methylamino]-N'-hydroxy-2-methylpropanimidamide (PubChem CID 114224121) has the molecular formula C12H23F2N3O and a molecular weight of 263.33 g/mol. Its IUPAC name is 3-[(3,3-difluorocyclohexyl)methyl-methylamino]-N'-hydroxy-2-methylpropanimidamide.

Molecular Properties

Compound Name3-[(3,3-difluorocyclohexyl)methyl-methylamino]-N'-hydroxy-2-methylpropanimidamide
PubChem CID114224121
Molecular FormulaC12H23F2N3O
Molecular Weight263.33 g/mol
Exact Mass263.18
IUPAC Name3-[(3,3-difluorocyclohexyl)methyl-methylamino]-N'-hydroxy-2-methylpropanimidamide
SMILESCC(CN(C)CC1CCCC(F)(F)C1)C(N)=NO
InChIInChI=1S/C12H23F2N3O/c1-9(11(15)16-18)7-17(2)8-10-4-3-5-12(13,14)6-10/h9-10,18H,3-8H2,1-2H3,(H2,15,16)
InChIKeySFYGWUPTSXZQED-UHFFFAOYSA-N
XLogP2.13
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.33
LogP ≤ 52.13
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 3-[(3,3-difluorocyclohexyl)methyl-methylamino]-N'-hydroxy-2-methylpropanimidamide?
The IUPAC name of 3-[(3,3-difluorocyclohexyl)methyl-methylamino]-N'-hydroxy-2-methylpropanimidamide (CID 114224121) is 3-[(3,3-difluorocyclohexyl)methyl-methylamino]-N'-hydroxy-2-methylpropanimidamide.
What is the SMILES notation for 3-[(3,3-difluorocyclohexyl)methyl-methylamino]-N'-hydroxy-2-methylpropanimidamide?
The canonical SMILES for 3-[(3,3-difluorocyclohexyl)methyl-methylamino]-N'-hydroxy-2-methylpropanimidamide is CC(CN(C)CC1CCCC(F)(F)C1)C(N)=NO.
What is the InChIKey of 3-[(3,3-difluorocyclohexyl)methyl-methylamino]-N'-hydroxy-2-methylpropanimidamide?
The InChIKey is SFYGWUPTSXZQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F2N3O/c1-9(11(15)16-18)7-17(2)8-10-4-3-5-12(13,14)6-10/h9-10,18H,3-8H2,1-2H3,(H2,15,16).
What are the key properties of 3-[(3,3-difluorocyclohexyl)methyl-methylamino]-N'-hydroxy-2-methylpropanimidamide?
3-[(3,3-difluorocyclohexyl)methyl-methylamino]-N'-hydroxy-2-methylpropanimidamide has a molecular weight of 263.33 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,3-difluorocyclohexyl)methyl-methylamino]-N'-hydroxy-2-methylpropanimidamide is sourced from PubChem (CID 114224121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).