3-[4-[3-(trifluoromethyl)phenoxy]phenyl]propanimidamide

C16H15F3N2O — CID 67773885

IUPAC3-[4-[3-(trifluoromethyl)phenoxy]phenyl]propanimidamide
SMILES[H]/N=C(\N)CCc1ccc(Oc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C16H15F3N2O/c17-16(18,19)12-2-1-3-14(10-12)22-13-7-4-11(5-8-13)6-9-15(20)21/h1-5,7-8,10H,6,9H2,(H3,20,21)
InChIKeyHNIYJSGAMKLEJL-UHFFFAOYSA-N
MW308.30 g/mol
LogP4.37
Rot. Bonds5

About 3-[4-[3-(trifluoromethyl)phenoxy]phenyl]propanimidamide

3-[4-[3-(trifluoromethyl)phenoxy]phenyl]propanimidamide (PubChem CID 67773885) has the molecular formula C16H15F3N2O and a molecular weight of 308.30 g/mol. Its IUPAC name is 3-[4-[3-(trifluoromethyl)phenoxy]phenyl]propanimidamide.

Molecular Properties

Compound Name3-[4-[3-(trifluoromethyl)phenoxy]phenyl]propanimidamide
PubChem CID67773885
Molecular FormulaC16H15F3N2O
Molecular Weight308.30 g/mol
Exact Mass308.11
IUPAC Name3-[4-[3-(trifluoromethyl)phenoxy]phenyl]propanimidamide
SMILES[H]/N=C(\N)CCc1ccc(Oc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C16H15F3N2O/c17-16(18,19)12-2-1-3-14(10-12)22-13-7-4-11(5-8-13)6-9-15(20)21/h1-5,7-8,10H,6,9H2,(H3,20,21)
InChIKeyHNIYJSGAMKLEJL-UHFFFAOYSA-N
XLogP4.37
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-[4-[3-(trifluoromethyl)phenoxy]phenyl]propanimidamide?
The IUPAC name of 3-[4-[3-(trifluoromethyl)phenoxy]phenyl]propanimidamide (CID 67773885) is 3-[4-[3-(trifluoromethyl)phenoxy]phenyl]propanimidamide.
What is the SMILES notation for 3-[4-[3-(trifluoromethyl)phenoxy]phenyl]propanimidamide?
The canonical SMILES for 3-[4-[3-(trifluoromethyl)phenoxy]phenyl]propanimidamide is [H]/N=C(\N)CCc1ccc(Oc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 3-[4-[3-(trifluoromethyl)phenoxy]phenyl]propanimidamide?
The InChIKey is HNIYJSGAMKLEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O/c17-16(18,19)12-2-1-3-14(10-12)22-13-7-4-11(5-8-13)6-9-15(20)21/h1-5,7-8,10H,6,9H2,(H3,20,21).
What are the key properties of 3-[4-[3-(trifluoromethyl)phenoxy]phenyl]propanimidamide?
3-[4-[3-(trifluoromethyl)phenoxy]phenyl]propanimidamide has a molecular weight of 308.30 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(trifluoromethyl)phenoxy]phenyl]propanimidamide is sourced from PubChem (CID 67773885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).