5-acetyl-2-phenylmethoxy-4-(trifluoromethyl)benzonitrile

C17H12F3NO2 — CID 91864212

IUPAC5-acetyl-2-phenylmethoxy-4-(trifluoromethyl)benzonitrile
SMILESCC(=O)c1cc(C#N)c(OCc2ccccc2)cc1C(F)(F)F
InChIInChI=1S/C17H12F3NO2/c1-11(22)14-7-13(9-21)16(8-15(14)17(18,19)20)23-10-12-5-3-2-4-6-12/h2-8H,10H2,1H3
InChIKeyUFGPIKJPGYBBRC-UHFFFAOYSA-N
MW319.28 g/mol
LogP4.36
Rot. Bonds4

About 5-acetyl-2-phenylmethoxy-4-(trifluoromethyl)benzonitrile

5-acetyl-2-phenylmethoxy-4-(trifluoromethyl)benzonitrile (PubChem CID 91864212) has the molecular formula C17H12F3NO2 and a molecular weight of 319.28 g/mol. Its IUPAC name is 5-acetyl-2-phenylmethoxy-4-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name5-acetyl-2-phenylmethoxy-4-(trifluoromethyl)benzonitrile
PubChem CID91864212
Molecular FormulaC17H12F3NO2
Molecular Weight319.28 g/mol
Exact Mass319.08
IUPAC Name5-acetyl-2-phenylmethoxy-4-(trifluoromethyl)benzonitrile
SMILESCC(=O)c1cc(C#N)c(OCc2ccccc2)cc1C(F)(F)F
InChIInChI=1S/C17H12F3NO2/c1-11(22)14-7-13(9-21)16(8-15(14)17(18,19)20)23-10-12-5-3-2-4-6-12/h2-8H,10H2,1H3
InChIKeyUFGPIKJPGYBBRC-UHFFFAOYSA-N
XLogP4.36
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-1-[4-methoxy-5-phenylmethoxy-2-(trifluoromethyl)phenyl]ethanone;1-[4-methoxy-5-phenylmethoxy-2-(trifluoromethyl)phenyl]ethanone
CID 158418562
4-(2-cyanoacetyl)-5-fluoro-2-phenylmethoxybenzonitrile
CID 142080887
6-acetyl-2-chloro-3-phenylmethoxybenzonitrile
CID 91863645
1-[4-(3-phenylmethoxyphenyl)-2-(trifluoromethyl)phenyl]ethanone
CID 175647114
3-phenylmethoxynaphthalene-2-carbonitrile
CID 86260131
5-acetyl-2-(difluoromethyl)-4-(trifluoromethyl)benzonitrile
CID 171030905
1-[5-tert-butyl-2,4-bis(phenylmethoxy)phenyl]ethanone
CID 24773453
4-acetyl-2-methyl-5-(trifluoromethyl)benzonitrile
CID 131623525
1-[2-chloro-4-phenylmethoxy-3-(trifluoromethyl)phenyl]ethanone
CID 91863406
ethane;1-phenylmethoxy-2-(trifluoromethyl)benzene
CID 144801001
S-[3-(4-cyano-3-phenylmethoxyphenyl)prop-2-enyl] ethanethioate
CID 169458225
4-nitro-2-phenylmethoxybenzonitrile
CID 11780048

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-phenylmethoxy-4-(trifluoromethyl)benzonitrile?
The IUPAC name of 5-acetyl-2-phenylmethoxy-4-(trifluoromethyl)benzonitrile (CID 91864212) is 5-acetyl-2-phenylmethoxy-4-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 5-acetyl-2-phenylmethoxy-4-(trifluoromethyl)benzonitrile?
The canonical SMILES for 5-acetyl-2-phenylmethoxy-4-(trifluoromethyl)benzonitrile is CC(=O)c1cc(C#N)c(OCc2ccccc2)cc1C(F)(F)F.
What is the InChIKey of 5-acetyl-2-phenylmethoxy-4-(trifluoromethyl)benzonitrile?
The InChIKey is UFGPIKJPGYBBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3NO2/c1-11(22)14-7-13(9-21)16(8-15(14)17(18,19)20)23-10-12-5-3-2-4-6-12/h2-8H,10H2,1H3.
What are the key properties of 5-acetyl-2-phenylmethoxy-4-(trifluoromethyl)benzonitrile?
5-acetyl-2-phenylmethoxy-4-(trifluoromethyl)benzonitrile has a molecular weight of 319.28 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-phenylmethoxy-4-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 91864212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).