3,3,3-trifluoro-2-[(hex-5-ynylamino)methyl]-N'-hydroxypropanimidamide

C10H16F3N3O — CID 106213657

IUPAC3,3,3-trifluoro-2-[(hex-5-ynylamino)methyl]-N'-hydroxypropanimidamide
SMILESC#CCCCCNCC(C(N)=NO)C(F)(F)F
InChIInChI=1S/C10H16F3N3O/c1-2-3-4-5-6-15-7-8(9(14)16-17)10(11,12)13/h1,8,15,17H,3-7H2,(H2,14,16)
InChIKeyQMEKEJJRQTVKDS-UHFFFAOYSA-N
MW251.25 g/mol
LogP1.30
Rot. Bonds7

About 3,3,3-trifluoro-2-[(hex-5-ynylamino)methyl]-N'-hydroxypropanimidamide

3,3,3-trifluoro-2-[(hex-5-ynylamino)methyl]-N'-hydroxypropanimidamide (PubChem CID 106213657) has the molecular formula C10H16F3N3O and a molecular weight of 251.25 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(hex-5-ynylamino)methyl]-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(hex-5-ynylamino)methyl]-N'-hydroxypropanimidamide
PubChem CID106213657
Molecular FormulaC10H16F3N3O
Molecular Weight251.25 g/mol
Exact Mass251.12
IUPAC Name3,3,3-trifluoro-2-[(hex-5-ynylamino)methyl]-N'-hydroxypropanimidamide
SMILESC#CCCCCNCC(C(N)=NO)C(F)(F)F
InChIInChI=1S/C10H16F3N3O/c1-2-3-4-5-6-15-7-8(9(14)16-17)10(11,12)13/h1,8,15,17H,3-7H2,(H2,14,16)
InChIKeyQMEKEJJRQTVKDS-UHFFFAOYSA-N
XLogP1.30
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[(5-hydroxypentylamino)methyl]propanimidamide
CID 107317909
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-[(pent-4-yn-2-ylamino)methyl]propanimidamide
CID 103370179
3,3,3-trifluoro-N'-hydroxy-2-[(2-methylprop-2-enylamino)methyl]propanimidamide
CID 103370232
3-(but-3-ynylamino)-N'-hydroxy-2-methylpropanimidamide
CID 77027860
3,3,3-trifluoro-N'-hydroxy-2-[(2-methylbutan-2-ylamino)methyl]propanimidamide
CID 103369473
3,3,3-trifluoro-N'-hydroxy-2-[[(2-hydroxy-3-methoxypropyl)amino]methyl]propanimidamide
CID 103369872
2-[(2,3-dimethoxypropylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 114100374

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(hex-5-ynylamino)methyl]-N'-hydroxypropanimidamide?
The IUPAC name of 3,3,3-trifluoro-2-[(hex-5-ynylamino)methyl]-N'-hydroxypropanimidamide (CID 106213657) is 3,3,3-trifluoro-2-[(hex-5-ynylamino)methyl]-N'-hydroxypropanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-2-[(hex-5-ynylamino)methyl]-N'-hydroxypropanimidamide?
The canonical SMILES for 3,3,3-trifluoro-2-[(hex-5-ynylamino)methyl]-N'-hydroxypropanimidamide is C#CCCCCNCC(C(N)=NO)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(hex-5-ynylamino)methyl]-N'-hydroxypropanimidamide?
The InChIKey is QMEKEJJRQTVKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3N3O/c1-2-3-4-5-6-15-7-8(9(14)16-17)10(11,12)13/h1,8,15,17H,3-7H2,(H2,14,16).
What are the key properties of 3,3,3-trifluoro-2-[(hex-5-ynylamino)methyl]-N'-hydroxypropanimidamide?
3,3,3-trifluoro-2-[(hex-5-ynylamino)methyl]-N'-hydroxypropanimidamide has a molecular weight of 251.25 g/mol, XLogP of 1.30, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(hex-5-ynylamino)methyl]-N'-hydroxypropanimidamide is sourced from PubChem (CID 106213657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).