3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-N'-hydroxypentanimidamide

C9H19F2N3O2 — CID 107480153

IUPAC3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-N'-hydroxypentanimidamide
SMILESCCC(CC(N)=NO)N(CCO)CC(F)F
InChIInChI=1S/C9H19F2N3O2/c1-2-7(5-9(12)13-16)14(3-4-15)6-8(10)11/h7-8,15-16H,2-6H2,1H3,(H2,12,13)
InChIKeyLVFBERCKLNIIBB-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.46
Rot. Bonds8

About 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-N'-hydroxypentanimidamide

3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-N'-hydroxypentanimidamide (PubChem CID 107480153) has the molecular formula C9H19F2N3O2 and a molecular weight of 239.27 g/mol. Its IUPAC name is 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-N'-hydroxypentanimidamide.

Molecular Properties

Compound Name3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-N'-hydroxypentanimidamide
PubChem CID107480153
Molecular FormulaC9H19F2N3O2
Molecular Weight239.27 g/mol
Exact Mass239.14
IUPAC Name3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-N'-hydroxypentanimidamide
SMILESCCC(CC(N)=NO)N(CCO)CC(F)F
InChIInChI=1S/C9H19F2N3O2/c1-2-7(5-9(12)13-16)14(3-4-15)6-8(10)11/h7-8,15-16H,2-6H2,1H3,(H2,12,13)
InChIKeyLVFBERCKLNIIBB-UHFFFAOYSA-N
XLogP0.46
TPSA82.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-3-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanimidamide
CID 54997863
N'-hydroxy-3-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanimidamide
CID 63223935
N'-hydroxy-3-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanimidamide
CID 76205672
N'-hydroxy-3-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanimidamide
CID 76987592
N'-hydroxy-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pentanimidamide
CID 77028926
N'-hydroxy-3-[propan-2-yl-[2-(trifluoromethoxy)ethyl]amino]propanimidamide
CID 77100274
N'-hydroxy-3-[methyl-[2-(trifluoromethoxy)ethyl]amino]butanimidamide
CID 77100295
2-[[ethyl(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369278
3,3,3-trifluoro-N'-hydroxy-2-[[2-hydroxyethyl(propyl)amino]methyl]propanimidamide
CID 103369303
2-[[butyl(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369322
2-[[cyclopropyl(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369339
3,3,3-trifluoro-N'-hydroxy-2-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]propanimidamide
CID 103369341

Frequently Asked Questions

What is the IUPAC name of 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-N'-hydroxypentanimidamide?
The IUPAC name of 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-N'-hydroxypentanimidamide (CID 107480153) is 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-N'-hydroxypentanimidamide.
What is the SMILES notation for 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-N'-hydroxypentanimidamide?
The canonical SMILES for 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-N'-hydroxypentanimidamide is CCC(CC(N)=NO)N(CCO)CC(F)F.
What is the InChIKey of 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-N'-hydroxypentanimidamide?
The InChIKey is LVFBERCKLNIIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19F2N3O2/c1-2-7(5-9(12)13-16)14(3-4-15)6-8(10)11/h7-8,15-16H,2-6H2,1H3,(H2,12,13).
What are the key properties of 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-N'-hydroxypentanimidamide?
3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-N'-hydroxypentanimidamide has a molecular weight of 239.27 g/mol, XLogP of 0.46, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-N'-hydroxypentanimidamide is sourced from PubChem (CID 107480153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).