3-[(3,3-difluorocyclohexyl)methyl-methylamino]-N'-hydroxypropanimidamide

C11H21F2N3O — CID 114224119

IUPAC3-[(3,3-difluorocyclohexyl)methyl-methylamino]-N'-hydroxypropanimidamide
SMILESCN(CCC(N)=NO)CC1CCCC(F)(F)C1
InChIInChI=1S/C11H21F2N3O/c1-16(6-4-10(14)15-17)8-9-3-2-5-11(12,13)7-9/h9,17H,2-8H2,1H3,(H2,14,15)
InChIKeyBPGSFGMJIGHNTH-UHFFFAOYSA-N
MW249.30 g/mol
LogP1.88
Rot. Bonds5

About 3-[(3,3-difluorocyclohexyl)methyl-methylamino]-N'-hydroxypropanimidamide

3-[(3,3-difluorocyclohexyl)methyl-methylamino]-N'-hydroxypropanimidamide (PubChem CID 114224119) has the molecular formula C11H21F2N3O and a molecular weight of 249.30 g/mol. Its IUPAC name is 3-[(3,3-difluorocyclohexyl)methyl-methylamino]-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name3-[(3,3-difluorocyclohexyl)methyl-methylamino]-N'-hydroxypropanimidamide
PubChem CID114224119
Molecular FormulaC11H21F2N3O
Molecular Weight249.30 g/mol
Exact Mass249.17
IUPAC Name3-[(3,3-difluorocyclohexyl)methyl-methylamino]-N'-hydroxypropanimidamide
SMILESCN(CCC(N)=NO)CC1CCCC(F)(F)C1
InChIInChI=1S/C11H21F2N3O/c1-16(6-4-10(14)15-17)8-9-3-2-5-11(12,13)7-9/h9,17H,2-8H2,1H3,(H2,14,15)
InChIKeyBPGSFGMJIGHNTH-UHFFFAOYSA-N
XLogP1.88
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 51.88
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'-hydroxypropanimidamide?
The IUPAC name of 3-[(3,3-difluorocyclohexyl)methyl-methylamino]-N'-hydroxypropanimidamide (CID 114224119) is 3-[(3,3-difluorocyclohexyl)methyl-methylamino]-N'-hydroxypropanimidamide.
What is the SMILES notation for 3-[(3,3-difluorocyclohexyl)methyl-methylamino]-N'-hydroxypropanimidamide?
The canonical SMILES for 3-[(3,3-difluorocyclohexyl)methyl-methylamino]-N'-hydroxypropanimidamide is CN(CCC(N)=NO)CC1CCCC(F)(F)C1.
What is the InChIKey of 3-[(3,3-difluorocyclohexyl)methyl-methylamino]-N'-hydroxypropanimidamide?
The InChIKey is BPGSFGMJIGHNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F2N3O/c1-16(6-4-10(14)15-17)8-9-3-2-5-11(12,13)7-9/h9,17H,2-8H2,1H3,(H2,14,15).
What are the key properties of 3-[(3,3-difluorocyclohexyl)methyl-methylamino]-N'-hydroxypropanimidamide?
3-[(3,3-difluorocyclohexyl)methyl-methylamino]-N'-hydroxypropanimidamide has a molecular weight of 249.30 g/mol, XLogP of 1.88, 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'-hydroxypropanimidamide is sourced from PubChem (CID 114224119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).