2-[[4-(trifluoromethyl)phenoxy]methyl]benzoyl cyanide

C16H10F3NO2 — CID 19755749

IUPAC2-[[4-(trifluoromethyl)phenoxy]methyl]benzoyl cyanide
SMILESN#CC(=O)c1ccccc1COc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H10F3NO2/c17-16(18,19)12-5-7-13(8-6-12)22-10-11-3-1-2-4-14(11)15(21)9-20/h1-8H,10H2
InChIKeyJJAFKARCDXBYPM-UHFFFAOYSA-N
MW305.26 g/mol
LogP3.99
Rot. Bonds4

About 2-[[4-(trifluoromethyl)phenoxy]methyl]benzoyl cyanide

2-[[4-(trifluoromethyl)phenoxy]methyl]benzoyl cyanide (PubChem CID 19755749) has the molecular formula C16H10F3NO2 and a molecular weight of 305.26 g/mol. Its IUPAC name is 2-[[4-(trifluoromethyl)phenoxy]methyl]benzoyl cyanide.

Molecular Properties

Compound Name2-[[4-(trifluoromethyl)phenoxy]methyl]benzoyl cyanide
PubChem CID19755749
Molecular FormulaC16H10F3NO2
Molecular Weight305.26 g/mol
Exact Mass305.07
IUPAC Name2-[[4-(trifluoromethyl)phenoxy]methyl]benzoyl cyanide
SMILESN#CC(=O)c1ccccc1COc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H10F3NO2/c17-16(18,19)12-5-7-13(8-6-12)22-10-11-3-1-2-4-14(11)15(21)9-20/h1-8H,10H2
InChIKeyJJAFKARCDXBYPM-UHFFFAOYSA-N
XLogP3.99
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(trifluoromethyl)phenoxy]methyl]benzoyl cyanide?
The IUPAC name of 2-[[4-(trifluoromethyl)phenoxy]methyl]benzoyl cyanide (CID 19755749) is 2-[[4-(trifluoromethyl)phenoxy]methyl]benzoyl cyanide.
What is the SMILES notation for 2-[[4-(trifluoromethyl)phenoxy]methyl]benzoyl cyanide?
The canonical SMILES for 2-[[4-(trifluoromethyl)phenoxy]methyl]benzoyl cyanide is N#CC(=O)c1ccccc1COc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[[4-(trifluoromethyl)phenoxy]methyl]benzoyl cyanide?
The InChIKey is JJAFKARCDXBYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3NO2/c17-16(18,19)12-5-7-13(8-6-12)22-10-11-3-1-2-4-14(11)15(21)9-20/h1-8H,10H2.
What are the key properties of 2-[[4-(trifluoromethyl)phenoxy]methyl]benzoyl cyanide?
2-[[4-(trifluoromethyl)phenoxy]methyl]benzoyl cyanide has a molecular weight of 305.26 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(trifluoromethyl)phenoxy]methyl]benzoyl cyanide is sourced from PubChem (CID 19755749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).