4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]benzonitrile

C13H6F3NOS — CID 44543404

IUPAC4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(C(=O)C(F)(F)F)s2)cc1
InChIInChI=1S/C13H6F3NOS/c14-13(15,16)12(18)11-6-5-10(19-11)9-3-1-8(7-17)2-4-9/h1-6H
InChIKeyHASJMARYCCFZQU-UHFFFAOYSA-N
MW281.26 g/mol
LogP4.03
Rot. Bonds2

About 4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]benzonitrile

4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]benzonitrile (PubChem CID 44543404) has the molecular formula C13H6F3NOS and a molecular weight of 281.26 g/mol. Its IUPAC name is 4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]benzonitrile
PubChem CID44543404
Molecular FormulaC13H6F3NOS
Molecular Weight281.26 g/mol
Exact Mass281.01
IUPAC Name4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(C(=O)C(F)(F)F)s2)cc1
InChIInChI=1S/C13H6F3NOS/c14-13(15,16)12(18)11-6-5-10(19-11)9-3-1-8(7-17)2-4-9/h1-6H
InChIKeyHASJMARYCCFZQU-UHFFFAOYSA-N
XLogP4.03
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]benzonitrile?
The IUPAC name of 4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]benzonitrile (CID 44543404) is 4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]benzonitrile.
What is the SMILES notation for 4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]benzonitrile?
The canonical SMILES for 4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]benzonitrile is N#Cc1ccc(-c2ccc(C(=O)C(F)(F)F)s2)cc1.
What is the InChIKey of 4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]benzonitrile?
The InChIKey is HASJMARYCCFZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F3NOS/c14-13(15,16)12(18)11-6-5-10(19-11)9-3-1-8(7-17)2-4-9/h1-6H.
What are the key properties of 4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]benzonitrile?
4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]benzonitrile has a molecular weight of 281.26 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]benzonitrile is sourced from PubChem (CID 44543404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).