3-[2-fluoroethyl(methyl)amino]-N'-hydroxybutanimidamide

C7H16FN3O — CID 80696186

IUPAC3-[2-fluoroethyl(methyl)amino]-N'-hydroxybutanimidamide
SMILESCC(CC(N)=NO)N(C)CCF
InChIInChI=1S/C7H16FN3O/c1-6(5-7(9)10-12)11(2)4-3-8/h6,12H,3-5H2,1-2H3,(H2,9,10)
InChIKeyMPMRKIXXPOANBB-UHFFFAOYSA-N
MW177.22 g/mol
LogP0.41
Rot. Bonds5

About 3-[2-fluoroethyl(methyl)amino]-N'-hydroxybutanimidamide

3-[2-fluoroethyl(methyl)amino]-N'-hydroxybutanimidamide (PubChem CID 80696186) has the molecular formula C7H16FN3O and a molecular weight of 177.22 g/mol. Its IUPAC name is 3-[2-fluoroethyl(methyl)amino]-N'-hydroxybutanimidamide.

Molecular Properties

Compound Name3-[2-fluoroethyl(methyl)amino]-N'-hydroxybutanimidamide
PubChem CID80696186
Molecular FormulaC7H16FN3O
Molecular Weight177.22 g/mol
Exact Mass177.13
IUPAC Name3-[2-fluoroethyl(methyl)amino]-N'-hydroxybutanimidamide
SMILESCC(CC(N)=NO)N(C)CCF
InChIInChI=1S/C7H16FN3O/c1-6(5-7(9)10-12)11(2)4-3-8/h6,12H,3-5H2,1-2H3,(H2,9,10)
InChIKeyMPMRKIXXPOANBB-UHFFFAOYSA-N
XLogP0.41
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.22
LogP ≤ 50.41
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

3-(dimethylamino)-N'-hydroxybutanimidamide hydrochloride
CID 134691136
CID 137833672
CID 137833672
4-(diethylamino)-N'-hydroxybutanimidamide
CID 559614
CID 5368019
CID 5368019
N'-hydroxy-3-[methyl(2,2,2-trifluoroethyl)amino]propanimidamide
CID 43186225
3-[cyclopropyl(2,2,2-trifluoroethyl)amino]-N'-hydroxypentanimidamide
CID 55011238
N'-hydroxy-3-[propyl(2,2,2-trifluoroethyl)amino]pentanimidamide
CID 55011240
N'-hydroxy-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]pentanimidamide
CID 55011288
N'-hydroxy-5-[propan-2-yl(2,2,2-trifluoroethyl)amino]pentanimidamide
CID 55011289
N'-hydroxy-4-[methyl(2,2,2-trifluoroethyl)amino]butanimidamide
CID 60890616
N'-hydroxy-3-[methyl(2,2,2-trifluoroethyl)amino]pentanimidamide
CID 60890993
3-[2,2-difluoroethyl(methyl)amino]-N'-hydroxypropanimidamide
CID 60921497

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoroethyl(methyl)amino]-N'-hydroxybutanimidamide?
The IUPAC name of 3-[2-fluoroethyl(methyl)amino]-N'-hydroxybutanimidamide (CID 80696186) is 3-[2-fluoroethyl(methyl)amino]-N'-hydroxybutanimidamide.
What is the SMILES notation for 3-[2-fluoroethyl(methyl)amino]-N'-hydroxybutanimidamide?
The canonical SMILES for 3-[2-fluoroethyl(methyl)amino]-N'-hydroxybutanimidamide is CC(CC(N)=NO)N(C)CCF.
What is the InChIKey of 3-[2-fluoroethyl(methyl)amino]-N'-hydroxybutanimidamide?
The InChIKey is MPMRKIXXPOANBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16FN3O/c1-6(5-7(9)10-12)11(2)4-3-8/h6,12H,3-5H2,1-2H3,(H2,9,10).
What are the key properties of 3-[2-fluoroethyl(methyl)amino]-N'-hydroxybutanimidamide?
3-[2-fluoroethyl(methyl)amino]-N'-hydroxybutanimidamide has a molecular weight of 177.22 g/mol, XLogP of 0.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoroethyl(methyl)amino]-N'-hydroxybutanimidamide is sourced from PubChem (CID 80696186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).