3-[N-[3-(2,2,2-trifluoroethoxy)propyl]anilino]propanimidamide

C14H20F3N3O — CID 61491131

IUPAC3-[N-[3-(2,2,2-trifluoroethoxy)propyl]anilino]propanimidamide
SMILES[H]/N=C(\N)CCN(CCCOCC(F)(F)F)c1ccccc1
InChIInChI=1S/C14H20F3N3O/c15-14(16,17)11-21-10-4-8-20(9-7-13(18)19)12-5-2-1-3-6-12/h1-3,5-6H,4,7-11H2,(H3,18,19)
InChIKeyJOYOBDAKHAFSKR-UHFFFAOYSA-N
MW303.33 g/mol
LogP2.79
Rot. Bonds9

About 3-[N-[3-(2,2,2-trifluoroethoxy)propyl]anilino]propanimidamide

3-[N-[3-(2,2,2-trifluoroethoxy)propyl]anilino]propanimidamide (PubChem CID 61491131) has the molecular formula C14H20F3N3O and a molecular weight of 303.33 g/mol. Its IUPAC name is 3-[N-[3-(2,2,2-trifluoroethoxy)propyl]anilino]propanimidamide.

Molecular Properties

Compound Name3-[N-[3-(2,2,2-trifluoroethoxy)propyl]anilino]propanimidamide
PubChem CID61491131
Molecular FormulaC14H20F3N3O
Molecular Weight303.33 g/mol
Exact Mass303.16
IUPAC Name3-[N-[3-(2,2,2-trifluoroethoxy)propyl]anilino]propanimidamide
SMILES[H]/N=C(\N)CCN(CCCOCC(F)(F)F)c1ccccc1
InChIInChI=1S/C14H20F3N3O/c15-14(16,17)11-21-10-4-8-20(9-7-13(18)19)12-5-2-1-3-6-12/h1-3,5-6H,4,7-11H2,(H3,18,19)
InChIKeyJOYOBDAKHAFSKR-UHFFFAOYSA-N
XLogP2.79
TPSA62.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[N-[3-(2,2,2-trifluoroethoxy)propyl]anilino]propanimidamide?
The IUPAC name of 3-[N-[3-(2,2,2-trifluoroethoxy)propyl]anilino]propanimidamide (CID 61491131) is 3-[N-[3-(2,2,2-trifluoroethoxy)propyl]anilino]propanimidamide.
What is the SMILES notation for 3-[N-[3-(2,2,2-trifluoroethoxy)propyl]anilino]propanimidamide?
The canonical SMILES for 3-[N-[3-(2,2,2-trifluoroethoxy)propyl]anilino]propanimidamide is [H]/N=C(\N)CCN(CCCOCC(F)(F)F)c1ccccc1.
What is the InChIKey of 3-[N-[3-(2,2,2-trifluoroethoxy)propyl]anilino]propanimidamide?
The InChIKey is JOYOBDAKHAFSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3O/c15-14(16,17)11-21-10-4-8-20(9-7-13(18)19)12-5-2-1-3-6-12/h1-3,5-6H,4,7-11H2,(H3,18,19).
What are the key properties of 3-[N-[3-(2,2,2-trifluoroethoxy)propyl]anilino]propanimidamide?
3-[N-[3-(2,2,2-trifluoroethoxy)propyl]anilino]propanimidamide has a molecular weight of 303.33 g/mol, XLogP of 2.79, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-[3-(2,2,2-trifluoroethoxy)propyl]anilino]propanimidamide is sourced from PubChem (CID 61491131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).