3-cyano-5-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide

C9H7F3N2OS — CID 58458878

IUPAC3-cyano-5-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
SMILESCc1cc(C#N)c(C(=O)NCC(F)(F)F)s1
InChIInChI=1S/C9H7F3N2OS/c1-5-2-6(3-13)7(16-5)8(15)14-4-9(10,11)12/h2H,4H2,1H3,(H,14,15)
InChIKeyHSQCABBFKSVOBX-UHFFFAOYSA-N
MW248.23 g/mol
LogP2.22
Rot. Bonds2

About 3-cyano-5-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide

3-cyano-5-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide (PubChem CID 58458878) has the molecular formula C9H7F3N2OS and a molecular weight of 248.23 g/mol. Its IUPAC name is 3-cyano-5-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-cyano-5-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
PubChem CID58458878
Molecular FormulaC9H7F3N2OS
Molecular Weight248.23 g/mol
Exact Mass248.02
IUPAC Name3-cyano-5-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
SMILESCc1cc(C#N)c(C(=O)NCC(F)(F)F)s1
InChIInChI=1S/C9H7F3N2OS/c1-5-2-6(3-13)7(16-5)8(15)14-4-9(10,11)12/h2H,4H2,1H3,(H,14,15)
InChIKeyHSQCABBFKSVOBX-UHFFFAOYSA-N
XLogP2.22
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-5-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide?
The IUPAC name of 3-cyano-5-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide (CID 58458878) is 3-cyano-5-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide.
What is the SMILES notation for 3-cyano-5-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide?
The canonical SMILES for 3-cyano-5-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide is Cc1cc(C#N)c(C(=O)NCC(F)(F)F)s1.
What is the InChIKey of 3-cyano-5-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide?
The InChIKey is HSQCABBFKSVOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N2OS/c1-5-2-6(3-13)7(16-5)8(15)14-4-9(10,11)12/h2H,4H2,1H3,(H,14,15).
What are the key properties of 3-cyano-5-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide?
3-cyano-5-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide has a molecular weight of 248.23 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-5-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide is sourced from PubChem (CID 58458878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).