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

C11H21F2N3O — CID 114224124

IUPAC2-[(3,3-difluorocyclohexyl)methyl-methylamino]-N'-hydroxypropanimidamide
SMILESCC(C(N)=NO)N(C)CC1CCCC(F)(F)C1
InChIInChI=1S/C11H21F2N3O/c1-8(10(14)15-17)16(2)7-9-4-3-5-11(12,13)6-9/h8-9,17H,3-7H2,1-2H3,(H2,14,15)
InChIKeyDJSMIXLRIVVZJD-UHFFFAOYSA-N
MW249.30 g/mol
LogP1.88
Rot. Bonds4

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

2-[(3,3-difluorocyclohexyl)methyl-methylamino]-N'-hydroxypropanimidamide (PubChem CID 114224124) has the molecular formula C11H21F2N3O and a molecular weight of 249.30 g/mol. Its IUPAC name is 2-[(3,3-difluorocyclohexyl)methyl-methylamino]-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name2-[(3,3-difluorocyclohexyl)methyl-methylamino]-N'-hydroxypropanimidamide
PubChem CID114224124
Molecular FormulaC11H21F2N3O
Molecular Weight249.30 g/mol
Exact Mass249.17
IUPAC Name2-[(3,3-difluorocyclohexyl)methyl-methylamino]-N'-hydroxypropanimidamide
SMILESCC(C(N)=NO)N(C)CC1CCCC(F)(F)C1
InChIInChI=1S/C11H21F2N3O/c1-8(10(14)15-17)16(2)7-9-4-3-5-11(12,13)6-9/h8-9,17H,3-7H2,1-2H3,(H2,14,15)
InChIKeyDJSMIXLRIVVZJD-UHFFFAOYSA-N
XLogP1.88
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
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 2-[(3,3-difluorocyclohexyl)methyl-methylamino]-N'-hydroxypropanimidamide?
The IUPAC name of 2-[(3,3-difluorocyclohexyl)methyl-methylamino]-N'-hydroxypropanimidamide (CID 114224124) is 2-[(3,3-difluorocyclohexyl)methyl-methylamino]-N'-hydroxypropanimidamide.
What is the SMILES notation for 2-[(3,3-difluorocyclohexyl)methyl-methylamino]-N'-hydroxypropanimidamide?
The canonical SMILES for 2-[(3,3-difluorocyclohexyl)methyl-methylamino]-N'-hydroxypropanimidamide is CC(C(N)=NO)N(C)CC1CCCC(F)(F)C1.
What is the InChIKey of 2-[(3,3-difluorocyclohexyl)methyl-methylamino]-N'-hydroxypropanimidamide?
The InChIKey is DJSMIXLRIVVZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F2N3O/c1-8(10(14)15-17)16(2)7-9-4-3-5-11(12,13)6-9/h8-9,17H,3-7H2,1-2H3,(H2,14,15).
What are the key properties of 2-[(3,3-difluorocyclohexyl)methyl-methylamino]-N'-hydroxypropanimidamide?
2-[(3,3-difluorocyclohexyl)methyl-methylamino]-N'-hydroxypropanimidamide has a molecular weight of 249.30 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,3-difluorocyclohexyl)methyl-methylamino]-N'-hydroxypropanimidamide is sourced from PubChem (CID 114224124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).