3-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)phenyl]-3-phenyliminopropanimidamide

C19H17F6N3O — CID 123931950

IUPAC3-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)phenyl]-3-phenyliminopropanimidamide
SMILES[H]/N=C(\N)C/C(=N\c1ccccc1)c1cccc(COC(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C19H17F6N3O/c20-18(21,22)17(19(23,24)25)29-11-12-5-4-6-13(9-12)15(10-16(26)27)28-14-7-2-1-3-8-14/h1-9,17H,10-11H2,(H3,26,27)/b28-15+
InChIKeyPRUIHXWLLLCQDZ-RWPZCVJISA-N
MW417.35 g/mol
LogP5.14
Rot. Bonds7

About 3-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)phenyl]-3-phenyliminopropanimidamide

3-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)phenyl]-3-phenyliminopropanimidamide (PubChem CID 123931950) has the molecular formula C19H17F6N3O and a molecular weight of 417.35 g/mol. Its IUPAC name is 3-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)phenyl]-3-phenyliminopropanimidamide.

Molecular Properties

Compound Name3-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)phenyl]-3-phenyliminopropanimidamide
PubChem CID123931950
Molecular FormulaC19H17F6N3O
Molecular Weight417.35 g/mol
Exact Mass417.13
IUPAC Name3-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)phenyl]-3-phenyliminopropanimidamide
SMILES[H]/N=C(\N)C/C(=N\c1ccccc1)c1cccc(COC(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C19H17F6N3O/c20-18(21,22)17(19(23,24)25)29-11-12-5-4-6-13(9-12)15(10-16(26)27)28-14-7-2-1-3-8-14/h1-9,17H,10-11H2,(H3,26,27)/b28-15+
InChIKeyPRUIHXWLLLCQDZ-RWPZCVJISA-N
XLogP5.14
TPSA71.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.35
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)phenyl]-3-phenyliminopropanimidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)phenyl]-3-phenyliminopropanimidamide?
The IUPAC name of 3-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)phenyl]-3-phenyliminopropanimidamide (CID 123931950) is 3-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)phenyl]-3-phenyliminopropanimidamide.
What is the SMILES notation for 3-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)phenyl]-3-phenyliminopropanimidamide?
The canonical SMILES for 3-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)phenyl]-3-phenyliminopropanimidamide is [H]/N=C(\N)C/C(=N\c1ccccc1)c1cccc(COC(C(F)(F)F)C(F)(F)F)c1.
What is the InChIKey of 3-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)phenyl]-3-phenyliminopropanimidamide?
The InChIKey is PRUIHXWLLLCQDZ-RWPZCVJISA-N. The full InChI is InChI=1S/C19H17F6N3O/c20-18(21,22)17(19(23,24)25)29-11-12-5-4-6-13(9-12)15(10-16(26)27)28-14-7-2-1-3-8-14/h1-9,17H,10-11H2,(H3,26,27)/b28-15+.
What are the key properties of 3-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)phenyl]-3-phenyliminopropanimidamide?
3-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)phenyl]-3-phenyliminopropanimidamide has a molecular weight of 417.35 g/mol, XLogP of 5.14, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)phenyl]-3-phenyliminopropanimidamide is sourced from PubChem (CID 123931950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).