2-[(2-bicyclo[2.2.1]heptanylmethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide

C12H20F3N3O — CID 103369709

IUPAC2-[(2-bicyclo[2.2.1]heptanylmethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESNC(=NO)C(CNCC1CC2CCC1C2)C(F)(F)F
InChIInChI=1S/C12H20F3N3O/c13-12(14,15)10(11(16)18-19)6-17-5-9-4-7-1-2-8(9)3-7/h7-10,17,19H,1-6H2,(H2,16,18)
InChIKeyOQYFNTBKAVQJDL-UHFFFAOYSA-N
MW279.31 g/mol
LogP1.94
Rot. Bonds5

About 2-[(2-bicyclo[2.2.1]heptanylmethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide

2-[(2-bicyclo[2.2.1]heptanylmethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide (PubChem CID 103369709) has the molecular formula C12H20F3N3O and a molecular weight of 279.31 g/mol. Its IUPAC name is 2-[(2-bicyclo[2.2.1]heptanylmethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name2-[(2-bicyclo[2.2.1]heptanylmethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
PubChem CID103369709
Molecular FormulaC12H20F3N3O
Molecular Weight279.31 g/mol
Exact Mass279.16
IUPAC Name2-[(2-bicyclo[2.2.1]heptanylmethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESNC(=NO)C(CNCC1CC2CCC1C2)C(F)(F)F
InChIInChI=1S/C12H20F3N3O/c13-12(14,15)10(11(16)18-19)6-17-5-9-4-7-1-2-8(9)3-7/h7-10,17,19H,1-6H2,(H2,16,18)
InChIKeyOQYFNTBKAVQJDL-UHFFFAOYSA-N
XLogP1.94
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 51.94
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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Frequently Asked Questions

What is the IUPAC name of 2-[(2-bicyclo[2.2.1]heptanylmethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The IUPAC name of 2-[(2-bicyclo[2.2.1]heptanylmethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide (CID 103369709) is 2-[(2-bicyclo[2.2.1]heptanylmethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide.
What is the SMILES notation for 2-[(2-bicyclo[2.2.1]heptanylmethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The canonical SMILES for 2-[(2-bicyclo[2.2.1]heptanylmethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide is NC(=NO)C(CNCC1CC2CCC1C2)C(F)(F)F.
What is the InChIKey of 2-[(2-bicyclo[2.2.1]heptanylmethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The InChIKey is OQYFNTBKAVQJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3O/c13-12(14,15)10(11(16)18-19)6-17-5-9-4-7-1-2-8(9)3-7/h7-10,17,19H,1-6H2,(H2,16,18).
What are the key properties of 2-[(2-bicyclo[2.2.1]heptanylmethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
2-[(2-bicyclo[2.2.1]heptanylmethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide has a molecular weight of 279.31 g/mol, XLogP of 1.94, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bicyclo[2.2.1]heptanylmethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide is sourced from PubChem (CID 103369709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).