2-[(cyclopropylmethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide

C8H14F3N3O — CID 103369479

IUPAC2-[(cyclopropylmethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESNC(=NO)C(CNCC1CC1)C(F)(F)F
InChIInChI=1S/C8H14F3N3O/c9-8(10,11)6(7(12)14-15)4-13-3-5-1-2-5/h5-6,13,15H,1-4H2,(H2,12,14)
InChIKeyVUHWNBGNLSFKBX-UHFFFAOYSA-N
MW225.21 g/mol
LogP0.91
Rot. Bonds5

About 2-[(cyclopropylmethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide

2-[(cyclopropylmethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide (PubChem CID 103369479) has the molecular formula C8H14F3N3O and a molecular weight of 225.21 g/mol. Its IUPAC name is 2-[(cyclopropylmethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name2-[(cyclopropylmethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
PubChem CID103369479
Molecular FormulaC8H14F3N3O
Molecular Weight225.21 g/mol
Exact Mass225.11
IUPAC Name2-[(cyclopropylmethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESNC(=NO)C(CNCC1CC1)C(F)(F)F
InChIInChI=1S/C8H14F3N3O/c9-8(10,11)6(7(12)14-15)4-13-3-5-1-2-5/h5-6,13,15H,1-4H2,(H2,12,14)
InChIKeyVUHWNBGNLSFKBX-UHFFFAOYSA-N
XLogP0.91
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.21
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'}

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Related Compounds

N'-hydroxy-3-(2,2,2-trifluoroethylamino)propanimidamide
CID 77029131
N'-hydroxy-2-methyl-3-(2,2,2-trifluoroethylamino)propanimidamide
CID 77029332
N'-hydroxy-4-(2,2,2-trifluoroethylamino)butanimidamide
CID 77029976
N'-hydroxy-4-(3,3,3-trifluoropropylamino)butanimidamide
CID 77030934
N'-hydroxy-3-(3,3,3-trifluoropropylamino)propanimidamide
CID 77032720
N'-hydroxy-2-methyl-3-(3,3,3-trifluoropropylamino)propanimidamide
CID 77032721
2-[[butyl(methyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369217
2-[[butyl(ethyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369219
2-[(dibutylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369240
2-[[cyclopropyl(methyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369245
2-[[cyclopropylmethyl(methyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369280
2-[[cyclopropylmethyl(propyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369316

Frequently Asked Questions

What is the IUPAC name of 2-[(cyclopropylmethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The IUPAC name of 2-[(cyclopropylmethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide (CID 103369479) is 2-[(cyclopropylmethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide.
What is the SMILES notation for 2-[(cyclopropylmethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The canonical SMILES for 2-[(cyclopropylmethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide is NC(=NO)C(CNCC1CC1)C(F)(F)F.
What is the InChIKey of 2-[(cyclopropylmethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The InChIKey is VUHWNBGNLSFKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3N3O/c9-8(10,11)6(7(12)14-15)4-13-3-5-1-2-5/h5-6,13,15H,1-4H2,(H2,12,14).
What are the key properties of 2-[(cyclopropylmethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
2-[(cyclopropylmethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide has a molecular weight of 225.21 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 2-[(cyclopropylmethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide is sourced from PubChem (CID 103369479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).