2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetyl cyanide

C17H9F6NO2 — CID 59713010

IUPAC2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetyl cyanide
SMILESN#CC(=O)C(Oc1ccc(C(F)(F)F)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H9F6NO2/c18-16(19,20)11-4-6-13(7-5-11)26-15(14(25)9-24)10-2-1-3-12(8-10)17(21,22)23/h1-8,15H
InChIKeyZUZCZSTZSFNXGW-UHFFFAOYSA-N
MW373.25 g/mol
LogP4.94
Rot. Bonds4

About 2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetyl cyanide

2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetyl cyanide (PubChem CID 59713010) has the molecular formula C17H9F6NO2 and a molecular weight of 373.25 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetyl cyanide.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetyl cyanide
PubChem CID59713010
Molecular FormulaC17H9F6NO2
Molecular Weight373.25 g/mol
Exact Mass373.05
IUPAC Name2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetyl cyanide
SMILESN#CC(=O)C(Oc1ccc(C(F)(F)F)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H9F6NO2/c18-16(19,20)11-4-6-13(7-5-11)26-15(14(25)9-24)10-2-1-3-12(8-10)17(21,22)23/h1-8,15H
InChIKeyZUZCZSTZSFNXGW-UHFFFAOYSA-N
XLogP4.94
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.25
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 87618291
CID 87618291
2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetyl chloride
CID 59713024
2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetaldehyde;2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid;2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetyl chloride
CID 160786953
ethyl 2-bromo-2-[3-(trifluoromethyl)phenyl]acetate;ethyl 2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetate;4-(trifluoromethyl)phenol;2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 160891902
1-methoxy-1-[3-(trifluoromethyl)phenyl]butan-2-one
CID 83225619
2-[4-(1,3-benzoxazol-2-yl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 23540648
[3-oxo-5-thiocyanato-2,4-bis[3-(trifluoromethyl)phenyl]pentyl] thiocyanate
CID 151282464
2-[3-(trifluoromethyl)phenoxy]-2-[4-[2-[4-(trifluoromethyl)phenoxy]propoxy]phenyl]acetic acid
CID 22761075
tert-butyl 2-cyano-2-[3-(trifluoromethyl)phenyl]acetate
CID 102590069
2-[3-(trifluoromethyl)phenoxy]-2-[4-[2-[4-(trifluoromethyl)phenoxy]propoxy]phenyl]acetate
CID 22761074
2-[cyano-[3-(trifluoromethyl)phenyl]methyl]sulfinyl-2-[3-(trifluoromethyl)phenyl]acetonitrile
CID 54214670
2-(4-iodophenyl)-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 70937420

Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetyl cyanide?
The IUPAC name of 2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetyl cyanide (CID 59713010) is 2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetyl cyanide.
What is the SMILES notation for 2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetyl cyanide?
The canonical SMILES for 2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetyl cyanide is N#CC(=O)C(Oc1ccc(C(F)(F)F)cc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetyl cyanide?
The InChIKey is ZUZCZSTZSFNXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F6NO2/c18-16(19,20)11-4-6-13(7-5-11)26-15(14(25)9-24)10-2-1-3-12(8-10)17(21,22)23/h1-8,15H.
What are the key properties of 2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetyl cyanide?
2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetyl cyanide has a molecular weight of 373.25 g/mol, XLogP of 4.94, 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]-2-[3-(trifluoromethyl)phenyl]acetyl cyanide is sourced from PubChem (CID 59713010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).