5-[(2,2,2-trifluoroethylamino)methyl]thiophene-3-carbonitrile

C8H7F3N2S — CID 79606254

IUPAC5-[(2,2,2-trifluoroethylamino)methyl]thiophene-3-carbonitrile
SMILESN#Cc1csc(CNCC(F)(F)F)c1
InChIInChI=1S/C8H7F3N2S/c9-8(10,11)5-13-3-7-1-6(2-12)4-14-7/h1,4,13H,3,5H2
InChIKeyUCKONVABVNEADO-UHFFFAOYSA-N
MW220.22 g/mol
LogP2.27
Rot. Bonds3

About 5-[(2,2,2-trifluoroethylamino)methyl]thiophene-3-carbonitrile

5-[(2,2,2-trifluoroethylamino)methyl]thiophene-3-carbonitrile (PubChem CID 79606254) has the molecular formula C8H7F3N2S and a molecular weight of 220.22 g/mol. Its IUPAC name is 5-[(2,2,2-trifluoroethylamino)methyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[(2,2,2-trifluoroethylamino)methyl]thiophene-3-carbonitrile
PubChem CID79606254
Molecular FormulaC8H7F3N2S
Molecular Weight220.22 g/mol
Exact Mass220.03
IUPAC Name5-[(2,2,2-trifluoroethylamino)methyl]thiophene-3-carbonitrile
SMILESN#Cc1csc(CNCC(F)(F)F)c1
InChIInChI=1S/C8H7F3N2S/c9-8(10,11)5-13-3-7-1-6(2-12)4-14-7/h1,4,13H,3,5H2
InChIKeyUCKONVABVNEADO-UHFFFAOYSA-N
XLogP2.27
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,2,2-trifluoroethylamino)methyl]thiophene-3-carbonitrile?
The IUPAC name of 5-[(2,2,2-trifluoroethylamino)methyl]thiophene-3-carbonitrile (CID 79606254) is 5-[(2,2,2-trifluoroethylamino)methyl]thiophene-3-carbonitrile.
What is the SMILES notation for 5-[(2,2,2-trifluoroethylamino)methyl]thiophene-3-carbonitrile?
The canonical SMILES for 5-[(2,2,2-trifluoroethylamino)methyl]thiophene-3-carbonitrile is N#Cc1csc(CNCC(F)(F)F)c1.
What is the InChIKey of 5-[(2,2,2-trifluoroethylamino)methyl]thiophene-3-carbonitrile?
The InChIKey is UCKONVABVNEADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2S/c9-8(10,11)5-13-3-7-1-6(2-12)4-14-7/h1,4,13H,3,5H2.
What are the key properties of 5-[(2,2,2-trifluoroethylamino)methyl]thiophene-3-carbonitrile?
5-[(2,2,2-trifluoroethylamino)methyl]thiophene-3-carbonitrile has a molecular weight of 220.22 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,2,2-trifluoroethylamino)methyl]thiophene-3-carbonitrile is sourced from PubChem (CID 79606254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).