2-(aminomethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide

C4H8F3N3O — CID 103369456

IUPAC2-(aminomethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESNCC(C(N)=NO)C(F)(F)F
InChIInChI=1S/C4H8F3N3O/c5-4(6,7)2(1-8)3(9)10-11/h2,11H,1,8H2,(H2,9,10)
InChIKeyYWXDWVSSMKHAON-UHFFFAOYSA-N
MW171.12 g/mol
LogP-0.13
Rot. Bonds2

About 2-(aminomethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide

2-(aminomethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide (PubChem CID 103369456) has the molecular formula C4H8F3N3O and a molecular weight of 171.12 g/mol. Its IUPAC name is 2-(aminomethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name2-(aminomethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide
PubChem CID103369456
Molecular FormulaC4H8F3N3O
Molecular Weight171.12 g/mol
Exact Mass171.06
IUPAC Name2-(aminomethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESNCC(C(N)=NO)C(F)(F)F
InChIInChI=1S/C4H8F3N3O/c5-4(6,7)2(1-8)3(9)10-11/h2,11H,1,8H2,(H2,9,10)
InChIKeyYWXDWVSSMKHAON-UHFFFAOYSA-N
XLogP-0.13
TPSA84.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.12
LogP ≤ 5-0.13
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'}

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Related Compounds

N'-hydroxy-2-methyl-3-(2,2,2-trifluoroethylamino)propanimidamide
CID 77029332
N'-hydroxy-2-methyl-3-(3,3,3-trifluoropropylamino)propanimidamide
CID 77032721
2-[(dimethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369233
3,3,3-trifluoro-N'-hydroxy-2-(methylaminomethyl)propanimidamide
CID 103369457
2-(ethylaminomethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369460
3,3,3-trifluoro-N'-hydroxy-2-(propylaminomethyl)propanimidamide
CID 103369564
3,3,3-trifluoro-N'-hydroxy-2-[(2,2,2-trifluoroethylamino)methyl]propanimidamide
CID 103369569
3,3,3-trifluoro-N'-hydroxy-2-[(3,3,3-trifluoropropylamino)methyl]propanimidamide
CID 103369771
2-[(2,2-difluoroethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103370081
3,3,3-trifluoro-N'-hydroxy-2-[(2,2,3,3-tetrafluoropropylamino)methyl]propanimidamide
CID 114169476
3-(2,2-difluoroethylamino)-N'-hydroxy-2-methylpropanimidamide
CID 115407295
3-amino-N'-hydroxy-2-methylpropanimidamide
CID 23423625

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The IUPAC name of 2-(aminomethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide (CID 103369456) is 2-(aminomethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide.
What is the SMILES notation for 2-(aminomethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The canonical SMILES for 2-(aminomethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide is NCC(C(N)=NO)C(F)(F)F.
What is the InChIKey of 2-(aminomethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The InChIKey is YWXDWVSSMKHAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8F3N3O/c5-4(6,7)2(1-8)3(9)10-11/h2,11H,1,8H2,(H2,9,10).
What are the key properties of 2-(aminomethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide?
2-(aminomethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide has a molecular weight of 171.12 g/mol, XLogP of -0.13, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide is sourced from PubChem (CID 103369456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).