2-[[cyclopropyl(3-methylbutyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide

C12H22F3N3O — CID 103369353

IUPAC2-[[cyclopropyl(3-methylbutyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESCC(C)CCN(CC(C(N)=NO)C(F)(F)F)C1CC1
InChIInChI=1S/C12H22F3N3O/c1-8(2)5-6-18(9-3-4-9)7-10(11(16)17-19)12(13,14)15/h8-10,19H,3-7H2,1-2H3,(H2,16,17)
InChIKeyUJMKYAKXCBJWCD-UHFFFAOYSA-N
MW281.32 g/mol
LogP2.42
Rot. Bonds7

About 2-[[cyclopropyl(3-methylbutyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide

2-[[cyclopropyl(3-methylbutyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide (PubChem CID 103369353) has the molecular formula C12H22F3N3O and a molecular weight of 281.32 g/mol. Its IUPAC name is 2-[[cyclopropyl(3-methylbutyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name2-[[cyclopropyl(3-methylbutyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
PubChem CID103369353
Molecular FormulaC12H22F3N3O
Molecular Weight281.32 g/mol
Exact Mass281.17
IUPAC Name2-[[cyclopropyl(3-methylbutyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESCC(C)CCN(CC(C(N)=NO)C(F)(F)F)C1CC1
InChIInChI=1S/C12H22F3N3O/c1-8(2)5-6-18(9-3-4-9)7-10(11(16)17-19)12(13,14)15/h8-10,19H,3-7H2,1-2H3,(H2,16,17)
InChIKeyUJMKYAKXCBJWCD-UHFFFAOYSA-N
XLogP2.42
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 52.42
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-[[cyclopropyl(3-methylbutyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The IUPAC name of 2-[[cyclopropyl(3-methylbutyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide (CID 103369353) is 2-[[cyclopropyl(3-methylbutyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide.
What is the SMILES notation for 2-[[cyclopropyl(3-methylbutyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The canonical SMILES for 2-[[cyclopropyl(3-methylbutyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide is CC(C)CCN(CC(C(N)=NO)C(F)(F)F)C1CC1.
What is the InChIKey of 2-[[cyclopropyl(3-methylbutyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The InChIKey is UJMKYAKXCBJWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3N3O/c1-8(2)5-6-18(9-3-4-9)7-10(11(16)17-19)12(13,14)15/h8-10,19H,3-7H2,1-2H3,(H2,16,17).
What are the key properties of 2-[[cyclopropyl(3-methylbutyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
2-[[cyclopropyl(3-methylbutyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide has a molecular weight of 281.32 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclopropyl(3-methylbutyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide is sourced from PubChem (CID 103369353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).