3-(2,2,2-trifluoroethoxy)propanimidamide

C5H9F3N2O — CID 24706928

IUPAC3-(2,2,2-trifluoroethoxy)propanimidamide
SMILES[H]/N=C(\N)CCOCC(F)(F)F
InChIInChI=1S/C5H9F3N2O/c6-5(7,8)3-11-2-1-4(9)10/h1-3H2,(H3,9,10)
InChIKeyQXMQOPUHVNFIIQ-UHFFFAOYSA-N
MW170.13 g/mol
LogP0.89
Rot. Bonds4

About 3-(2,2,2-trifluoroethoxy)propanimidamide

3-(2,2,2-trifluoroethoxy)propanimidamide (PubChem CID 24706928) has the molecular formula C5H9F3N2O and a molecular weight of 170.13 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroethoxy)propanimidamide.

Molecular Properties

Compound Name3-(2,2,2-trifluoroethoxy)propanimidamide
PubChem CID24706928
Molecular FormulaC5H9F3N2O
Molecular Weight170.13 g/mol
Exact Mass170.07
IUPAC Name3-(2,2,2-trifluoroethoxy)propanimidamide
SMILES[H]/N=C(\N)CCOCC(F)(F)F
InChIInChI=1S/C5H9F3N2O/c6-5(7,8)3-11-2-1-4(9)10/h1-3H2,(H3,9,10)
InChIKeyQXMQOPUHVNFIIQ-UHFFFAOYSA-N
XLogP0.89
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.13
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2,2-trifluoroethoxy)propanimidamide?
The IUPAC name of 3-(2,2,2-trifluoroethoxy)propanimidamide (CID 24706928) is 3-(2,2,2-trifluoroethoxy)propanimidamide.
What is the SMILES notation for 3-(2,2,2-trifluoroethoxy)propanimidamide?
The canonical SMILES for 3-(2,2,2-trifluoroethoxy)propanimidamide is [H]/N=C(\N)CCOCC(F)(F)F.
What is the InChIKey of 3-(2,2,2-trifluoroethoxy)propanimidamide?
The InChIKey is QXMQOPUHVNFIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F3N2O/c6-5(7,8)3-11-2-1-4(9)10/h1-3H2,(H3,9,10).
What are the key properties of 3-(2,2,2-trifluoroethoxy)propanimidamide?
3-(2,2,2-trifluoroethoxy)propanimidamide has a molecular weight of 170.13 g/mol, XLogP of 0.89, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroethoxy)propanimidamide is sourced from PubChem (CID 24706928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).