3,3,3-trifluoro-N'-hydroxy-2-[(4-hydroxypentylamino)methyl]propanimidamide

C9H18F3N3O2 — CID 114148399

IUPAC3,3,3-trifluoro-N'-hydroxy-2-[(4-hydroxypentylamino)methyl]propanimidamide
SMILESCC(O)CCCNCC(C(N)=NO)C(F)(F)F
InChIInChI=1S/C9H18F3N3O2/c1-6(16)3-2-4-14-5-7(8(13)15-17)9(10,11)12/h6-7,14,16-17H,2-5H2,1H3,(H2,13,15)
InChIKeyFXEVMMPQIOWPNF-UHFFFAOYSA-N
MW257.26 g/mol
LogP0.66
Rot. Bonds7

About 3,3,3-trifluoro-N'-hydroxy-2-[(4-hydroxypentylamino)methyl]propanimidamide

3,3,3-trifluoro-N'-hydroxy-2-[(4-hydroxypentylamino)methyl]propanimidamide (PubChem CID 114148399) has the molecular formula C9H18F3N3O2 and a molecular weight of 257.26 g/mol. Its IUPAC name is 3,3,3-trifluoro-N'-hydroxy-2-[(4-hydroxypentylamino)methyl]propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N'-hydroxy-2-[(4-hydroxypentylamino)methyl]propanimidamide
PubChem CID114148399
Molecular FormulaC9H18F3N3O2
Molecular Weight257.26 g/mol
Exact Mass257.14
IUPAC Name3,3,3-trifluoro-N'-hydroxy-2-[(4-hydroxypentylamino)methyl]propanimidamide
SMILESCC(O)CCCNCC(C(N)=NO)C(F)(F)F
InChIInChI=1S/C9H18F3N3O2/c1-6(16)3-2-4-14-5-7(8(13)15-17)9(10,11)12/h6-7,14,16-17H,2-5H2,1H3,(H2,13,15)
InChIKeyFXEVMMPQIOWPNF-UHFFFAOYSA-N
XLogP0.66
TPSA90.87 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.26
LogP ≤ 50.66
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[(4-hydroxypentylamino)methyl]propanimidamide?
The IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[(4-hydroxypentylamino)methyl]propanimidamide (CID 114148399) is 3,3,3-trifluoro-N'-hydroxy-2-[(4-hydroxypentylamino)methyl]propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-N'-hydroxy-2-[(4-hydroxypentylamino)methyl]propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-N'-hydroxy-2-[(4-hydroxypentylamino)methyl]propanimidamide is CC(O)CCCNCC(C(N)=NO)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-N'-hydroxy-2-[(4-hydroxypentylamino)methyl]propanimidamide?
The InChIKey is FXEVMMPQIOWPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3N3O2/c1-6(16)3-2-4-14-5-7(8(13)15-17)9(10,11)12/h6-7,14,16-17H,2-5H2,1H3,(H2,13,15).
What are the key properties of 3,3,3-trifluoro-N'-hydroxy-2-[(4-hydroxypentylamino)methyl]propanimidamide?
3,3,3-trifluoro-N'-hydroxy-2-[(4-hydroxypentylamino)methyl]propanimidamide has a molecular weight of 257.26 g/mol, XLogP of 0.66, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N'-hydroxy-2-[(4-hydroxypentylamino)methyl]propanimidamide is sourced from PubChem (CID 114148399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).