3-[cyclopropyl-[2-(trifluoromethoxy)ethyl]amino]-N'-hydroxypropanimidamide

C9H16F3N3O2 — CID 77100279

IUPAC3-[cyclopropyl-[2-(trifluoromethoxy)ethyl]amino]-N'-hydroxypropanimidamide
SMILESNC(CCN(CCOC(F)(F)F)C1CC1)=NO
InChIInChI=1S/C9H16F3N3O2/c10-9(11,12)17-6-5-15(7-1-2-7)4-3-8(13)14-16/h7,16H,1-6H2,(H2,13,14)
InChIKeyJXATXDWCPOZHPX-UHFFFAOYSA-N
MW255.24 g/mol
LogP1.12
Rot. Bonds7

About 3-[cyclopropyl-[2-(trifluoromethoxy)ethyl]amino]-N'-hydroxypropanimidamide

3-[cyclopropyl-[2-(trifluoromethoxy)ethyl]amino]-N'-hydroxypropanimidamide (PubChem CID 77100279) has the molecular formula C9H16F3N3O2 and a molecular weight of 255.24 g/mol. Its IUPAC name is 3-[cyclopropyl-[2-(trifluoromethoxy)ethyl]amino]-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name3-[cyclopropyl-[2-(trifluoromethoxy)ethyl]amino]-N'-hydroxypropanimidamide
PubChem CID77100279
Molecular FormulaC9H16F3N3O2
Molecular Weight255.24 g/mol
Exact Mass255.12
IUPAC Name3-[cyclopropyl-[2-(trifluoromethoxy)ethyl]amino]-N'-hydroxypropanimidamide
SMILESNC(CCN(CCOC(F)(F)F)C1CC1)=NO
InChIInChI=1S/C9H16F3N3O2/c10-9(11,12)17-6-5-15(7-1-2-7)4-3-8(13)14-16/h7,16H,1-6H2,(H2,13,14)
InChIKeyJXATXDWCPOZHPX-UHFFFAOYSA-N
XLogP1.12
TPSA71.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-[cyclopropyl-[2-(trifluoromethoxy)ethyl]amino]-N'-hydroxypropanimidamide?
The IUPAC name of 3-[cyclopropyl-[2-(trifluoromethoxy)ethyl]amino]-N'-hydroxypropanimidamide (CID 77100279) is 3-[cyclopropyl-[2-(trifluoromethoxy)ethyl]amino]-N'-hydroxypropanimidamide.
What is the SMILES notation for 3-[cyclopropyl-[2-(trifluoromethoxy)ethyl]amino]-N'-hydroxypropanimidamide?
The canonical SMILES for 3-[cyclopropyl-[2-(trifluoromethoxy)ethyl]amino]-N'-hydroxypropanimidamide is NC(CCN(CCOC(F)(F)F)C1CC1)=NO.
What is the InChIKey of 3-[cyclopropyl-[2-(trifluoromethoxy)ethyl]amino]-N'-hydroxypropanimidamide?
The InChIKey is JXATXDWCPOZHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3N3O2/c10-9(11,12)17-6-5-15(7-1-2-7)4-3-8(13)14-16/h7,16H,1-6H2,(H2,13,14).
What are the key properties of 3-[cyclopropyl-[2-(trifluoromethoxy)ethyl]amino]-N'-hydroxypropanimidamide?
3-[cyclopropyl-[2-(trifluoromethoxy)ethyl]amino]-N'-hydroxypropanimidamide has a molecular weight of 255.24 g/mol, XLogP of 1.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-[2-(trifluoromethoxy)ethyl]amino]-N'-hydroxypropanimidamide is sourced from PubChem (CID 77100279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).