N'-hydroxy-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanimidamide

C9H18F3N3O — CID 76912547

IUPACN'-hydroxy-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanimidamide
SMILESCC(C)N(CCCC(N)=NO)CC(F)(F)F
InChIInChI=1S/C9H18F3N3O/c1-7(2)15(6-9(10,11)12)5-3-4-8(13)14-16/h7,16H,3-6H2,1-2H3,(H2,13,14)
InChIKeyRVEKGXOQHARJMR-UHFFFAOYSA-N
MW241.26 g/mol
LogP1.79
Rot. Bonds6

About N'-hydroxy-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanimidamide

N'-hydroxy-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanimidamide (PubChem CID 76912547) has the molecular formula C9H18F3N3O and a molecular weight of 241.26 g/mol. Its IUPAC name is N'-hydroxy-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanimidamide.

Molecular Properties

Compound NameN'-hydroxy-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanimidamide
PubChem CID76912547
Molecular FormulaC9H18F3N3O
Molecular Weight241.26 g/mol
Exact Mass241.14
IUPAC NameN'-hydroxy-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanimidamide
SMILESCC(C)N(CCCC(N)=NO)CC(F)(F)F
InChIInChI=1S/C9H18F3N3O/c1-7(2)15(6-9(10,11)12)5-3-4-8(13)14-16/h7,16H,3-6H2,1-2H3,(H2,13,14)
InChIKeyRVEKGXOQHARJMR-UHFFFAOYSA-N
XLogP1.79
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 51.79
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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Related Compounds

N'-hydroxy-4-[3-hydroxypropyl(propan-2-yl)amino]butanimidamide
CID 76911093
5-[propan-2-yl(2,2,2-trifluoroethyl)amino]pentan-1-ol
CID 62228231
4-(dimethylamino)-N'-hydroxybutanimidamide
CID 74314081
N'-hydroxy-5-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]pentanimidamide
CID 107480165
2,2-dimethyl-5-[propan-2-yl(2,2,2-trifluoroethyl)amino]pentanimidamide
CID 65258329
N'-hydroxy-3-[propan-2-yl(3-pyrrolidin-1-ylpropyl)amino]propanimidamide
CID 54998200
3-[(3,5-difluorophenyl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide
CID 105403745
N'-hydroxy-3-[3-(2-methoxyethoxy)propyl-propan-2-ylamino]propanimidamide
CID 103409985
10,10,10-trifluoro-N'-hydroxydecanimidamide
CID 172857318
N'-hydroxy-4-[3-hydroxybutyl(methyl)amino]butanimidamide
CID 104869240
1-amino-2-methyl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butan-2-ol
CID 64820228
3-[propan-2-yl(4,4,4-trifluorobutyl)amino]propanethioamide
CID 115513943

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanimidamide?
The IUPAC name of N'-hydroxy-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanimidamide (CID 76912547) is N'-hydroxy-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanimidamide.
What is the SMILES notation for N'-hydroxy-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanimidamide?
The canonical SMILES for N'-hydroxy-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanimidamide is CC(C)N(CCCC(N)=NO)CC(F)(F)F.
What is the InChIKey of N'-hydroxy-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanimidamide?
The InChIKey is RVEKGXOQHARJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3N3O/c1-7(2)15(6-9(10,11)12)5-3-4-8(13)14-16/h7,16H,3-6H2,1-2H3,(H2,13,14).
What are the key properties of N'-hydroxy-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanimidamide?
N'-hydroxy-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanimidamide has a molecular weight of 241.26 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanimidamide is sourced from PubChem (CID 76912547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).