5-bromo-N-(4,4,4-trifluorobutan-2-yl)thiophene-3-carboxamide

C9H9BrF3NOS — CID 104854924

IUPAC5-bromo-N-(4,4,4-trifluorobutan-2-yl)thiophene-3-carboxamide
SMILESCC(CC(F)(F)F)NC(=O)c1csc(Br)c1
InChIInChI=1S/C9H9BrF3NOS/c1-5(3-9(11,12)13)14-8(15)6-2-7(10)16-4-6/h2,4-5H,3H2,1H3,(H,14,15)
InChIKeyPNFPLGZDSNOERF-UHFFFAOYSA-N
MW316.14 g/mol
LogP3.58
Rot. Bonds3

About 5-bromo-N-(4,4,4-trifluorobutan-2-yl)thiophene-3-carboxamide

5-bromo-N-(4,4,4-trifluorobutan-2-yl)thiophene-3-carboxamide (PubChem CID 104854924) has the molecular formula C9H9BrF3NOS and a molecular weight of 316.14 g/mol. Its IUPAC name is 5-bromo-N-(4,4,4-trifluorobutan-2-yl)thiophene-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-(4,4,4-trifluorobutan-2-yl)thiophene-3-carboxamide
PubChem CID104854924
Molecular FormulaC9H9BrF3NOS
Molecular Weight316.14 g/mol
Exact Mass314.95
IUPAC Name5-bromo-N-(4,4,4-trifluorobutan-2-yl)thiophene-3-carboxamide
SMILESCC(CC(F)(F)F)NC(=O)c1csc(Br)c1
InChIInChI=1S/C9H9BrF3NOS/c1-5(3-9(11,12)13)14-8(15)6-2-7(10)16-4-6/h2,4-5H,3H2,1H3,(H,14,15)
InChIKeyPNFPLGZDSNOERF-UHFFFAOYSA-N
XLogP3.58
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.14
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(4,4,4-trifluorobutan-2-yl)thiophene-3-carboxamide?
The IUPAC name of 5-bromo-N-(4,4,4-trifluorobutan-2-yl)thiophene-3-carboxamide (CID 104854924) is 5-bromo-N-(4,4,4-trifluorobutan-2-yl)thiophene-3-carboxamide.
What is the SMILES notation for 5-bromo-N-(4,4,4-trifluorobutan-2-yl)thiophene-3-carboxamide?
The canonical SMILES for 5-bromo-N-(4,4,4-trifluorobutan-2-yl)thiophene-3-carboxamide is CC(CC(F)(F)F)NC(=O)c1csc(Br)c1.
What is the InChIKey of 5-bromo-N-(4,4,4-trifluorobutan-2-yl)thiophene-3-carboxamide?
The InChIKey is PNFPLGZDSNOERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF3NOS/c1-5(3-9(11,12)13)14-8(15)6-2-7(10)16-4-6/h2,4-5H,3H2,1H3,(H,14,15).
What are the key properties of 5-bromo-N-(4,4,4-trifluorobutan-2-yl)thiophene-3-carboxamide?
5-bromo-N-(4,4,4-trifluorobutan-2-yl)thiophene-3-carboxamide has a molecular weight of 316.14 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(4,4,4-trifluorobutan-2-yl)thiophene-3-carboxamide is sourced from PubChem (CID 104854924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).