3-oxo-2-thiophen-2-yl-3-[4-(trifluoromethoxy)phenyl]propanenitrile

C14H8F3NO2S — CID 116628765

IUPAC3-oxo-2-thiophen-2-yl-3-[4-(trifluoromethoxy)phenyl]propanenitrile
SMILESN#CC(C(=O)c1ccc(OC(F)(F)F)cc1)c1cccs1
InChIInChI=1S/C14H8F3NO2S/c15-14(16,17)20-10-5-3-9(4-6-10)13(19)11(8-18)12-2-1-7-21-12/h1-7,11H
InChIKeyQNDXDJFGSGBCQM-UHFFFAOYSA-N
MW311.28 g/mol
LogP4.14
Rot. Bonds4

About 3-oxo-2-thiophen-2-yl-3-[4-(trifluoromethoxy)phenyl]propanenitrile

3-oxo-2-thiophen-2-yl-3-[4-(trifluoromethoxy)phenyl]propanenitrile (PubChem CID 116628765) has the molecular formula C14H8F3NO2S and a molecular weight of 311.28 g/mol. Its IUPAC name is 3-oxo-2-thiophen-2-yl-3-[4-(trifluoromethoxy)phenyl]propanenitrile.

Molecular Properties

Compound Name3-oxo-2-thiophen-2-yl-3-[4-(trifluoromethoxy)phenyl]propanenitrile
PubChem CID116628765
Molecular FormulaC14H8F3NO2S
Molecular Weight311.28 g/mol
Exact Mass311.02
IUPAC Name3-oxo-2-thiophen-2-yl-3-[4-(trifluoromethoxy)phenyl]propanenitrile
SMILESN#CC(C(=O)c1ccc(OC(F)(F)F)cc1)c1cccs1
InChIInChI=1S/C14H8F3NO2S/c15-14(16,17)20-10-5-3-9(4-6-10)13(19)11(8-18)12-2-1-7-21-12/h1-7,11H
InChIKeyQNDXDJFGSGBCQM-UHFFFAOYSA-N
XLogP4.14
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.28
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,5-dichlorophenyl)-3-oxo-2-thiophen-2-ylpropanenitrile
CID 55079083
thiophen-2-yl-[4-(trifluoromethoxy)phenyl]methanone
CID 116628410
2-(3,6-dihydro-2H-1,4-oxazin-5-yl)-3-oxo-3-[4-(trifluoromethoxy)phenyl]propanenitrile
CID 90913794
3-oxo-2-thiophen-2-yl-3-(2,3,4-trifluorophenyl)propanenitrile
CID 79749228
thiophen-2-yl-[4-(trifluoromethoxy)phenyl]methanol
CID 63893402
3-(3-methylthiophen-2-yl)-3-oxo-2-thiophen-2-ylpropanenitrile
CID 62502066
3-(3-chlorothiophen-2-yl)-3-oxo-2-thiophen-2-ylpropanenitrile
CID 80644592
methyl 3-cyano-2-oxo-3-thiophen-2-ylpropanoate
CID 16740606
2-chloro-2,2-difluoro-1-[4-(trifluoromethoxy)phenyl]ethanone
CID 19915312
[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 90603468
phosphanyl-[4-(trifluoromethoxy)phenyl]methanone
CID 170761962
(2R)-3-oxo-2-(piperidine-1-carbonyl)-3-[4-(trifluoromethoxy)phenyl]propanenitrile
CID 98449631

Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-thiophen-2-yl-3-[4-(trifluoromethoxy)phenyl]propanenitrile?
The IUPAC name of 3-oxo-2-thiophen-2-yl-3-[4-(trifluoromethoxy)phenyl]propanenitrile (CID 116628765) is 3-oxo-2-thiophen-2-yl-3-[4-(trifluoromethoxy)phenyl]propanenitrile.
What is the SMILES notation for 3-oxo-2-thiophen-2-yl-3-[4-(trifluoromethoxy)phenyl]propanenitrile?
The canonical SMILES for 3-oxo-2-thiophen-2-yl-3-[4-(trifluoromethoxy)phenyl]propanenitrile is N#CC(C(=O)c1ccc(OC(F)(F)F)cc1)c1cccs1.
What is the InChIKey of 3-oxo-2-thiophen-2-yl-3-[4-(trifluoromethoxy)phenyl]propanenitrile?
The InChIKey is QNDXDJFGSGBCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3NO2S/c15-14(16,17)20-10-5-3-9(4-6-10)13(19)11(8-18)12-2-1-7-21-12/h1-7,11H.
What are the key properties of 3-oxo-2-thiophen-2-yl-3-[4-(trifluoromethoxy)phenyl]propanenitrile?
3-oxo-2-thiophen-2-yl-3-[4-(trifluoromethoxy)phenyl]propanenitrile has a molecular weight of 311.28 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-thiophen-2-yl-3-[4-(trifluoromethoxy)phenyl]propanenitrile is sourced from PubChem (CID 116628765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).