3,3,3-trifluoro-N'-hydroxy-2-[(5-methoxypentylamino)methyl]propanimidamide

C10H20F3N3O2 — CID 114131011

IUPAC3,3,3-trifluoro-N'-hydroxy-2-[(5-methoxypentylamino)methyl]propanimidamide
SMILESCOCCCCCNCC(C(N)=NO)C(F)(F)F
InChIInChI=1S/C10H20F3N3O2/c1-18-6-4-2-3-5-15-7-8(9(14)16-17)10(11,12)13/h8,15,17H,2-7H2,1H3,(H2,14,16)
InChIKeyRQDNBSDZRMIYNL-UHFFFAOYSA-N
MW271.28 g/mol
LogP1.32
Rot. Bonds9

About 3,3,3-trifluoro-N'-hydroxy-2-[(5-methoxypentylamino)methyl]propanimidamide

3,3,3-trifluoro-N'-hydroxy-2-[(5-methoxypentylamino)methyl]propanimidamide (PubChem CID 114131011) has the molecular formula C10H20F3N3O2 and a molecular weight of 271.28 g/mol. Its IUPAC name is 3,3,3-trifluoro-N'-hydroxy-2-[(5-methoxypentylamino)methyl]propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N'-hydroxy-2-[(5-methoxypentylamino)methyl]propanimidamide
PubChem CID114131011
Molecular FormulaC10H20F3N3O2
Molecular Weight271.28 g/mol
Exact Mass271.15
IUPAC Name3,3,3-trifluoro-N'-hydroxy-2-[(5-methoxypentylamino)methyl]propanimidamide
SMILESCOCCCCCNCC(C(N)=NO)C(F)(F)F
InChIInChI=1S/C10H20F3N3O2/c1-18-6-4-2-3-5-15-7-8(9(14)16-17)10(11,12)13/h8,15,17H,2-7H2,1H3,(H2,14,16)
InChIKeyRQDNBSDZRMIYNL-UHFFFAOYSA-N
XLogP1.32
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

3,3,3-trifluoro-N'-hydroxy-2-[[methyl(oxan-3-ylmethyl)amino]methyl]propanimidamide
CID 103369437
3,3,3-trifluoro-N'-hydroxy-2-[(oxolan-2-ylmethylamino)methyl]propanimidamide
CID 103369555
3,3,3-trifluoro-N'-hydroxy-2-[(3-methoxypropylamino)methyl]propanimidamide
CID 103369608
3,3,3-trifluoro-N'-hydroxy-2-[(oxan-3-ylmethylamino)methyl]propanimidamide
CID 103369750
3,3,3-trifluoro-N'-hydroxy-2-[(4-methoxybutylamino)methyl]propanimidamide
CID 103369799
3,3,3-trifluoro-N'-hydroxy-2-[[(3-methoxy-2-methylpropyl)amino]methyl]propanimidamide
CID 103369825
3,3,3-trifluoro-N'-hydroxy-2-[[(2-methyloxolan-2-yl)methylamino]methyl]propanimidamide
CID 103369985
3,3,3-trifluoro-N'-hydroxy-2-[[4-(2-methoxyethoxy)butylamino]methyl]propanimidamide
CID 103370161
2-[(3-butoxypropylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103370183
3,3,3-trifluoro-N'-hydroxy-2-[[(4-methoxy-2,2-dimethylbutyl)amino]methyl]propanimidamide
CID 105895785
3,3,3-trifluoro-N'-hydroxy-2-[[2-(oxolan-3-yl)ethylamino]methyl]propanimidamide
CID 105938355
3,3,3-trifluoro-N'-hydroxy-2-[(4-propan-2-yloxybutylamino)methyl]propanimidamide
CID 106011952

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[(5-methoxypentylamino)methyl]propanimidamide?
The IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[(5-methoxypentylamino)methyl]propanimidamide (CID 114131011) is 3,3,3-trifluoro-N'-hydroxy-2-[(5-methoxypentylamino)methyl]propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-N'-hydroxy-2-[(5-methoxypentylamino)methyl]propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-N'-hydroxy-2-[(5-methoxypentylamino)methyl]propanimidamide is COCCCCCNCC(C(N)=NO)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-N'-hydroxy-2-[(5-methoxypentylamino)methyl]propanimidamide?
The InChIKey is RQDNBSDZRMIYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20F3N3O2/c1-18-6-4-2-3-5-15-7-8(9(14)16-17)10(11,12)13/h8,15,17H,2-7H2,1H3,(H2,14,16).
What are the key properties of 3,3,3-trifluoro-N'-hydroxy-2-[(5-methoxypentylamino)methyl]propanimidamide?
3,3,3-trifluoro-N'-hydroxy-2-[(5-methoxypentylamino)methyl]propanimidamide has a molecular weight of 271.28 g/mol, XLogP of 1.32, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N'-hydroxy-2-[(5-methoxypentylamino)methyl]propanimidamide is sourced from PubChem (CID 114131011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).