3,5-dimethyl-N-(6,6,6-trifluoro-3-oxohexan-2-yl)thiophene-2-carboxamide

C13H16F3NO2S — CID 58458774

IUPAC3,5-dimethyl-N-(6,6,6-trifluoro-3-oxohexan-2-yl)thiophene-2-carboxamide
SMILESCc1cc(C)c(C(=O)NC(C)C(=O)CCC(F)(F)F)s1
InChIInChI=1S/C13H16F3NO2S/c1-7-6-8(2)20-11(7)12(19)17-9(3)10(18)4-5-13(14,15)16/h6,9H,4-5H2,1-3H3,(H,17,19)
InChIKeyJLCIXSCDTTUPTM-UHFFFAOYSA-N
MW307.34 g/mol
LogP3.39
Rot. Bonds5

About 3,5-dimethyl-N-(6,6,6-trifluoro-3-oxohexan-2-yl)thiophene-2-carboxamide

3,5-dimethyl-N-(6,6,6-trifluoro-3-oxohexan-2-yl)thiophene-2-carboxamide (PubChem CID 58458774) has the molecular formula C13H16F3NO2S and a molecular weight of 307.34 g/mol. Its IUPAC name is 3,5-dimethyl-N-(6,6,6-trifluoro-3-oxohexan-2-yl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3,5-dimethyl-N-(6,6,6-trifluoro-3-oxohexan-2-yl)thiophene-2-carboxamide
PubChem CID58458774
Molecular FormulaC13H16F3NO2S
Molecular Weight307.34 g/mol
Exact Mass307.09
IUPAC Name3,5-dimethyl-N-(6,6,6-trifluoro-3-oxohexan-2-yl)thiophene-2-carboxamide
SMILESCc1cc(C)c(C(=O)NC(C)C(=O)CCC(F)(F)F)s1
InChIInChI=1S/C13H16F3NO2S/c1-7-6-8(2)20-11(7)12(19)17-9(3)10(18)4-5-13(14,15)16/h6,9H,4-5H2,1-3H3,(H,17,19)
InChIKeyJLCIXSCDTTUPTM-UHFFFAOYSA-N
XLogP3.39
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N-(6,6,6-trifluoro-3-oxohexan-2-yl)thiophene-2-carboxamide?
The IUPAC name of 3,5-dimethyl-N-(6,6,6-trifluoro-3-oxohexan-2-yl)thiophene-2-carboxamide (CID 58458774) is 3,5-dimethyl-N-(6,6,6-trifluoro-3-oxohexan-2-yl)thiophene-2-carboxamide.
What is the SMILES notation for 3,5-dimethyl-N-(6,6,6-trifluoro-3-oxohexan-2-yl)thiophene-2-carboxamide?
The canonical SMILES for 3,5-dimethyl-N-(6,6,6-trifluoro-3-oxohexan-2-yl)thiophene-2-carboxamide is Cc1cc(C)c(C(=O)NC(C)C(=O)CCC(F)(F)F)s1.
What is the InChIKey of 3,5-dimethyl-N-(6,6,6-trifluoro-3-oxohexan-2-yl)thiophene-2-carboxamide?
The InChIKey is JLCIXSCDTTUPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2S/c1-7-6-8(2)20-11(7)12(19)17-9(3)10(18)4-5-13(14,15)16/h6,9H,4-5H2,1-3H3,(H,17,19).
What are the key properties of 3,5-dimethyl-N-(6,6,6-trifluoro-3-oxohexan-2-yl)thiophene-2-carboxamide?
3,5-dimethyl-N-(6,6,6-trifluoro-3-oxohexan-2-yl)thiophene-2-carboxamide has a molecular weight of 307.34 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-(6,6,6-trifluoro-3-oxohexan-2-yl)thiophene-2-carboxamide is sourced from PubChem (CID 58458774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).