2-[(3,3-difluorocyclohexyl)methyl-propan-2-ylamino]-N'-hydroxyethanimidamide

C12H23F2N3O — CID 114224127

IUPAC2-[(3,3-difluorocyclohexyl)methyl-propan-2-ylamino]-N'-hydroxyethanimidamide
SMILESCC(C)N(CC(N)=NO)CC1CCCC(F)(F)C1
InChIInChI=1S/C12H23F2N3O/c1-9(2)17(8-11(15)16-18)7-10-4-3-5-12(13,14)6-10/h9-10,18H,3-8H2,1-2H3,(H2,15,16)
InChIKeyIERUABDDQCDTIX-UHFFFAOYSA-N
MW263.33 g/mol
LogP2.27
Rot. Bonds5

About 2-[(3,3-difluorocyclohexyl)methyl-propan-2-ylamino]-N'-hydroxyethanimidamide

2-[(3,3-difluorocyclohexyl)methyl-propan-2-ylamino]-N'-hydroxyethanimidamide (PubChem CID 114224127) has the molecular formula C12H23F2N3O and a molecular weight of 263.33 g/mol. Its IUPAC name is 2-[(3,3-difluorocyclohexyl)methyl-propan-2-ylamino]-N'-hydroxyethanimidamide.

Molecular Properties

Compound Name2-[(3,3-difluorocyclohexyl)methyl-propan-2-ylamino]-N'-hydroxyethanimidamide
PubChem CID114224127
Molecular FormulaC12H23F2N3O
Molecular Weight263.33 g/mol
Exact Mass263.18
IUPAC Name2-[(3,3-difluorocyclohexyl)methyl-propan-2-ylamino]-N'-hydroxyethanimidamide
SMILESCC(C)N(CC(N)=NO)CC1CCCC(F)(F)C1
InChIInChI=1S/C12H23F2N3O/c1-9(2)17(8-11(15)16-18)7-10-4-3-5-12(13,14)6-10/h9-10,18H,3-8H2,1-2H3,(H2,15,16)
InChIKeyIERUABDDQCDTIX-UHFFFAOYSA-N
XLogP2.27
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 ≤ 52.27
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-propan-2-ylamino]-N'-hydroxyethanimidamide?
The IUPAC name of 2-[(3,3-difluorocyclohexyl)methyl-propan-2-ylamino]-N'-hydroxyethanimidamide (CID 114224127) is 2-[(3,3-difluorocyclohexyl)methyl-propan-2-ylamino]-N'-hydroxyethanimidamide.
What is the SMILES notation for 2-[(3,3-difluorocyclohexyl)methyl-propan-2-ylamino]-N'-hydroxyethanimidamide?
The canonical SMILES for 2-[(3,3-difluorocyclohexyl)methyl-propan-2-ylamino]-N'-hydroxyethanimidamide is CC(C)N(CC(N)=NO)CC1CCCC(F)(F)C1.
What is the InChIKey of 2-[(3,3-difluorocyclohexyl)methyl-propan-2-ylamino]-N'-hydroxyethanimidamide?
The InChIKey is IERUABDDQCDTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F2N3O/c1-9(2)17(8-11(15)16-18)7-10-4-3-5-12(13,14)6-10/h9-10,18H,3-8H2,1-2H3,(H2,15,16).
What are the key properties of 2-[(3,3-difluorocyclohexyl)methyl-propan-2-ylamino]-N'-hydroxyethanimidamide?
2-[(3,3-difluorocyclohexyl)methyl-propan-2-ylamino]-N'-hydroxyethanimidamide has a molecular weight of 263.33 g/mol, XLogP of 2.27, 5 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-propan-2-ylamino]-N'-hydroxyethanimidamide is sourced from PubChem (CID 114224127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).