3,3,3-trifluoro-N'-hydroxy-2-(naphthalen-1-yloxymethyl)propanimidamide

C14H13F3N2O2 — CID 103370314

IUPAC3,3,3-trifluoro-N'-hydroxy-2-(naphthalen-1-yloxymethyl)propanimidamide
SMILESN/C(=N/O)C(COc1cccc2ccccc12)C(F)(F)F
InChIInChI=1S/C14H13F3N2O2/c15-14(16,17)11(13(18)19-20)8-21-12-7-3-5-9-4-1-2-6-10(9)12/h1-7,11,20H,8H2,(H2,18,19)
InChIKeyOFSMVYKTFCFYMJ-UHFFFAOYSA-N
MW298.26 g/mol
LogP3.14
Rot. Bonds4

About 3,3,3-trifluoro-N'-hydroxy-2-(naphthalen-1-yloxymethyl)propanimidamide

3,3,3-trifluoro-N'-hydroxy-2-(naphthalen-1-yloxymethyl)propanimidamide (PubChem CID 103370314) has the molecular formula C14H13F3N2O2 and a molecular weight of 298.26 g/mol. Its IUPAC name is 3,3,3-trifluoro-N'-hydroxy-2-(naphthalen-1-yloxymethyl)propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N'-hydroxy-2-(naphthalen-1-yloxymethyl)propanimidamide
PubChem CID103370314
Molecular FormulaC14H13F3N2O2
Molecular Weight298.26 g/mol
Exact Mass298.09
IUPAC Name3,3,3-trifluoro-N'-hydroxy-2-(naphthalen-1-yloxymethyl)propanimidamide
SMILESN/C(=N/O)C(COc1cccc2ccccc12)C(F)(F)F
InChIInChI=1S/C14H13F3N2O2/c15-14(16,17)11(13(18)19-20)8-21-12-7-3-5-9-4-1-2-6-10(9)12/h1-7,11,20H,8H2,(H2,18,19)
InChIKeyOFSMVYKTFCFYMJ-UHFFFAOYSA-N
XLogP3.14
TPSA67.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 53.14
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'}, {'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 3,3,3-trifluoro-N'-hydroxy-2-(naphthalen-1-yloxymethyl)propanimidamide?
The IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-(naphthalen-1-yloxymethyl)propanimidamide (CID 103370314) is 3,3,3-trifluoro-N'-hydroxy-2-(naphthalen-1-yloxymethyl)propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-N'-hydroxy-2-(naphthalen-1-yloxymethyl)propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-N'-hydroxy-2-(naphthalen-1-yloxymethyl)propanimidamide is N/C(=N/O)C(COc1cccc2ccccc12)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-N'-hydroxy-2-(naphthalen-1-yloxymethyl)propanimidamide?
The InChIKey is OFSMVYKTFCFYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O2/c15-14(16,17)11(13(18)19-20)8-21-12-7-3-5-9-4-1-2-6-10(9)12/h1-7,11,20H,8H2,(H2,18,19).
What are the key properties of 3,3,3-trifluoro-N'-hydroxy-2-(naphthalen-1-yloxymethyl)propanimidamide?
3,3,3-trifluoro-N'-hydroxy-2-(naphthalen-1-yloxymethyl)propanimidamide has a molecular weight of 298.26 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N'-hydroxy-2-(naphthalen-1-yloxymethyl)propanimidamide is sourced from PubChem (CID 103370314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).