3-oxo-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]propanenitrile

C14H8F3NOS — CID 2740288

IUPAC3-oxo-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]propanenitrile
SMILESN#CCC(=O)c1cc(-c2ccccc2)c(C(F)(F)F)s1
InChIInChI=1S/C14H8F3NOS/c15-14(16,17)13-10(9-4-2-1-3-5-9)8-12(20-13)11(19)6-7-18/h1-5,8H,6H2
InChIKeyAHCOXRWFADVFDU-UHFFFAOYSA-N
MW295.29 g/mol
LogP4.53
Rot. Bonds3

About 3-oxo-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]propanenitrile

3-oxo-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]propanenitrile (PubChem CID 2740288) has the molecular formula C14H8F3NOS and a molecular weight of 295.29 g/mol. Its IUPAC name is 3-oxo-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]propanenitrile.

Molecular Properties

Compound Name3-oxo-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]propanenitrile
PubChem CID2740288
Molecular FormulaC14H8F3NOS
Molecular Weight295.29 g/mol
Exact Mass295.03
IUPAC Name3-oxo-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]propanenitrile
SMILESN#CCC(=O)c1cc(-c2ccccc2)c(C(F)(F)F)s1
InChIInChI=1S/C14H8F3NOS/c15-14(16,17)13-10(9-4-2-1-3-5-9)8-12(20-13)11(19)6-7-18/h1-5,8H,6H2
InChIKeyAHCOXRWFADVFDU-UHFFFAOYSA-N
XLogP4.53
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]propanenitrile?
The IUPAC name of 3-oxo-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]propanenitrile (CID 2740288) is 3-oxo-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]propanenitrile.
What is the SMILES notation for 3-oxo-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]propanenitrile?
The canonical SMILES for 3-oxo-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]propanenitrile is N#CCC(=O)c1cc(-c2ccccc2)c(C(F)(F)F)s1.
What is the InChIKey of 3-oxo-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]propanenitrile?
The InChIKey is AHCOXRWFADVFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3NOS/c15-14(16,17)13-10(9-4-2-1-3-5-9)8-12(20-13)11(19)6-7-18/h1-5,8H,6H2.
What are the key properties of 3-oxo-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]propanenitrile?
3-oxo-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]propanenitrile has a molecular weight of 295.29 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]propanenitrile is sourced from PubChem (CID 2740288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).