3,3,3-trifluoro-N'-hydroxy-2-[(pent-4-yn-2-ylamino)methyl]propanimidamide

C9H14F3N3O — CID 103370179

IUPAC3,3,3-trifluoro-N'-hydroxy-2-[(pent-4-yn-2-ylamino)methyl]propanimidamide
SMILESC#CCC(C)NCC(C(N)=NO)C(F)(F)F
InChIInChI=1S/C9H14F3N3O/c1-3-4-6(2)14-5-7(8(13)15-16)9(10,11)12/h1,6-7,14,16H,4-5H2,2H3,(H2,13,15)
InChIKeyNNTQGMIZQIKNRG-UHFFFAOYSA-N
MW237.22 g/mol
LogP0.91
Rot. Bonds5

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

3,3,3-trifluoro-N'-hydroxy-2-[(pent-4-yn-2-ylamino)methyl]propanimidamide (PubChem CID 103370179) has the molecular formula C9H14F3N3O and a molecular weight of 237.22 g/mol. Its IUPAC name is 3,3,3-trifluoro-N'-hydroxy-2-[(pent-4-yn-2-ylamino)methyl]propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N'-hydroxy-2-[(pent-4-yn-2-ylamino)methyl]propanimidamide
PubChem CID103370179
Molecular FormulaC9H14F3N3O
Molecular Weight237.22 g/mol
Exact Mass237.11
IUPAC Name3,3,3-trifluoro-N'-hydroxy-2-[(pent-4-yn-2-ylamino)methyl]propanimidamide
SMILESC#CCC(C)NCC(C(N)=NO)C(F)(F)F
InChIInChI=1S/C9H14F3N3O/c1-3-4-6(2)14-5-7(8(13)15-16)9(10,11)12/h1,6-7,14,16H,4-5H2,2H3,(H2,13,15)
InChIKeyNNTQGMIZQIKNRG-UHFFFAOYSA-N
XLogP0.91
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3,3,3-trifluoro-N'-hydroxy-2-[(3-methylbutan-2-ylamino)methyl]propanimidamide
CID 103369461
3,3,3-trifluoro-N'-hydroxy-2-[(1-methylsulfinylpropan-2-ylamino)methyl]propanimidamide
CID 103370189
2-[[1-(diethylamino)propan-2-ylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369820
3,3,3-trifluoro-N'-hydroxy-2-[(2-hydroxypropylamino)methyl]propanimidamide
CID 103369627
3,3,3-trifluoro-2-[(hex-5-ynylamino)methyl]-N'-hydroxypropanimidamide
CID 106213657
3,3,3-trifluoro-2-[[1-(furan-2-yl)propan-2-ylamino]methyl]-N'-hydroxypropanimidamide
CID 103369752
3,3,3-trifluoro-N'-hydroxy-2-[(4-methylpentylamino)methyl]propanimidamide
CID 103369753
2-[[[(1R)-1-cycloheptylethyl]amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103370058
2-[[[(1S)-1-cyclohexylethyl]amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103370054
3,3,3-trifluoro-N'-hydroxy-2-[[[(1S)-1-phenylethyl]amino]methyl]propanimidamide
CID 103369723
3,3,3-trifluoro-N'-hydroxy-2-(propylaminomethyl)propanimidamide
CID 103369564
2-[[1-(4-bromophenyl)ethylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369828

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[(pent-4-yn-2-ylamino)methyl]propanimidamide?
The IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[(pent-4-yn-2-ylamino)methyl]propanimidamide (CID 103370179) is 3,3,3-trifluoro-N'-hydroxy-2-[(pent-4-yn-2-ylamino)methyl]propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-N'-hydroxy-2-[(pent-4-yn-2-ylamino)methyl]propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-N'-hydroxy-2-[(pent-4-yn-2-ylamino)methyl]propanimidamide is C#CCC(C)NCC(C(N)=NO)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-N'-hydroxy-2-[(pent-4-yn-2-ylamino)methyl]propanimidamide?
The InChIKey is NNTQGMIZQIKNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3O/c1-3-4-6(2)14-5-7(8(13)15-16)9(10,11)12/h1,6-7,14,16H,4-5H2,2H3,(H2,13,15).
What are the key properties of 3,3,3-trifluoro-N'-hydroxy-2-[(pent-4-yn-2-ylamino)methyl]propanimidamide?
3,3,3-trifluoro-N'-hydroxy-2-[(pent-4-yn-2-ylamino)methyl]propanimidamide has a molecular weight of 237.22 g/mol, XLogP of 0.91, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N'-hydroxy-2-[(pent-4-yn-2-ylamino)methyl]propanimidamide is sourced from PubChem (CID 103370179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).