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

C9H18F3N3O2 — CID 107317909

IUPAC3,3,3-trifluoro-N'-hydroxy-2-[(5-hydroxypentylamino)methyl]propanimidamide
SMILESNC(=NO)C(CNCCCCCO)C(F)(F)F
InChIInChI=1S/C9H18F3N3O2/c10-9(11,12)7(8(13)15-17)6-14-4-2-1-3-5-16/h7,14,16-17H,1-6H2,(H2,13,15)
InChIKeyBHBVNLDNDDFPQJ-UHFFFAOYSA-N
MW257.26 g/mol
LogP0.66
Rot. Bonds8

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

3,3,3-trifluoro-N'-hydroxy-2-[(5-hydroxypentylamino)methyl]propanimidamide (PubChem CID 107317909) 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-[(5-hydroxypentylamino)methyl]propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N'-hydroxy-2-[(5-hydroxypentylamino)methyl]propanimidamide
PubChem CID107317909
Molecular FormulaC9H18F3N3O2
Molecular Weight257.26 g/mol
Exact Mass257.14
IUPAC Name3,3,3-trifluoro-N'-hydroxy-2-[(5-hydroxypentylamino)methyl]propanimidamide
SMILESNC(=NO)C(CNCCCCCO)C(F)(F)F
InChIInChI=1S/C9H18F3N3O2/c10-9(11,12)7(8(13)15-17)6-14-4-2-1-3-5-16/h7,14,16-17H,1-6H2,(H2,13,15)
InChIKeyBHBVNLDNDDFPQJ-UHFFFAOYSA-N
XLogP0.66
TPSA90.87 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
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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Related Compounds

3,3,3-trifluoro-2-[(hex-5-ynylamino)methyl]-N'-hydroxypropanimidamide
CID 106213657
3,3,3-trifluoro-N'-hydroxy-2-[(4-methylpentylamino)methyl]propanimidamide
CID 103369753
3,3,3-trifluoro-N'-hydroxy-2-[(3-methoxypropylamino)methyl]propanimidamide
CID 103369608
3,3,3-trifluoro-N'-hydroxy-2-(propylaminomethyl)propanimidamide
CID 103369564
3-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]propanamide
CID 103369640
3,3,3-trifluoro-N'-hydroxy-2-[(2-hydroxypropylamino)methyl]propanimidamide
CID 103369627
3,3,3-trifluoro-N'-hydroxy-2-[(2-methylprop-2-enylamino)methyl]propanimidamide
CID 103370232
2-[(2,3-dimethoxypropylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 114100374
3,3,3-trifluoro-N'-hydroxy-2-[(2-methylbutan-2-ylamino)methyl]propanimidamide
CID 103369473
3,3,3-trifluoro-N'-hydroxy-2-[[[2-(hydroxymethyl)cyclopentyl]methylamino]methyl]propanimidamide
CID 103369937
3,3,3-trifluoro-N'-hydroxy-2-[[(2-hydroxy-3-methoxypropyl)amino]methyl]propanimidamide
CID 103369872
3,3,3-trifluoro-N'-hydroxy-2-[[(3-hydroxycyclohexyl)methylamino]methyl]propanimidamide
CID 106136353

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[(5-hydroxypentylamino)methyl]propanimidamide?
The IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[(5-hydroxypentylamino)methyl]propanimidamide (CID 107317909) is 3,3,3-trifluoro-N'-hydroxy-2-[(5-hydroxypentylamino)methyl]propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-N'-hydroxy-2-[(5-hydroxypentylamino)methyl]propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-N'-hydroxy-2-[(5-hydroxypentylamino)methyl]propanimidamide is NC(=NO)C(CNCCCCCO)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-N'-hydroxy-2-[(5-hydroxypentylamino)methyl]propanimidamide?
The InChIKey is BHBVNLDNDDFPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3N3O2/c10-9(11,12)7(8(13)15-17)6-14-4-2-1-3-5-16/h7,14,16-17H,1-6H2,(H2,13,15).
What are the key properties of 3,3,3-trifluoro-N'-hydroxy-2-[(5-hydroxypentylamino)methyl]propanimidamide?
3,3,3-trifluoro-N'-hydroxy-2-[(5-hydroxypentylamino)methyl]propanimidamide has a molecular weight of 257.26 g/mol, XLogP of 0.66, 8 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-[(5-hydroxypentylamino)methyl]propanimidamide is sourced from PubChem (CID 107317909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).