3-ethyl-5-methyl-2-propan-2-ylthiophene;N-(1,1,1-trifluoro-2-methylpropan-2-yl)formamide

C15H24F3NOS — CID 155572002

IUPAC3-ethyl-5-methyl-2-propan-2-ylthiophene;N-(1,1,1-trifluoro-2-methylpropan-2-yl)formamide
SMILESCC(C)(NC=O)C(F)(F)F.CCc1cc(C)sc1C(C)C
InChIInChI=1S/C10H16S.C5H8F3NO/c1-5-9-6-8(4)11-10(9)7(2)3;1-4(2,9-3-10)5(6,7)8/h6-7H,5H2,1-4H3;3H,1-2H3,(H,9,10)
InChIKeyZYLGGAKJINXHSP-UHFFFAOYSA-N
MW323.42 g/mol
LogP4.82
Rot. Bonds4

About 3-ethyl-5-methyl-2-propan-2-ylthiophene;N-(1,1,1-trifluoro-2-methylpropan-2-yl)formamide

3-ethyl-5-methyl-2-propan-2-ylthiophene;N-(1,1,1-trifluoro-2-methylpropan-2-yl)formamide (PubChem CID 155572002) has the molecular formula C15H24F3NOS and a molecular weight of 323.42 g/mol. Its IUPAC name is 3-ethyl-5-methyl-2-propan-2-ylthiophene;N-(1,1,1-trifluoro-2-methylpropan-2-yl)formamide.

Molecular Properties

Compound Name3-ethyl-5-methyl-2-propan-2-ylthiophene;N-(1,1,1-trifluoro-2-methylpropan-2-yl)formamide
PubChem CID155572002
Molecular FormulaC15H24F3NOS
Molecular Weight323.42 g/mol
Exact Mass323.15
IUPAC Name3-ethyl-5-methyl-2-propan-2-ylthiophene;N-(1,1,1-trifluoro-2-methylpropan-2-yl)formamide
SMILESCC(C)(NC=O)C(F)(F)F.CCc1cc(C)sc1C(C)C
InChIInChI=1S/C10H16S.C5H8F3NO/c1-5-9-6-8(4)11-10(9)7(2)3;1-4(2,9-3-10)5(6,7)8/h6-7H,5H2,1-4H3;3H,1-2H3,(H,9,10)
InChIKeyZYLGGAKJINXHSP-UHFFFAOYSA-N
XLogP4.82
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-methyl-2-propan-2-ylthiophene;N-(1,1,1-trifluoro-2-methylpropan-2-yl)formamide?
The IUPAC name of 3-ethyl-5-methyl-2-propan-2-ylthiophene;N-(1,1,1-trifluoro-2-methylpropan-2-yl)formamide (CID 155572002) is 3-ethyl-5-methyl-2-propan-2-ylthiophene;N-(1,1,1-trifluoro-2-methylpropan-2-yl)formamide.
What is the SMILES notation for 3-ethyl-5-methyl-2-propan-2-ylthiophene;N-(1,1,1-trifluoro-2-methylpropan-2-yl)formamide?
The canonical SMILES for 3-ethyl-5-methyl-2-propan-2-ylthiophene;N-(1,1,1-trifluoro-2-methylpropan-2-yl)formamide is CC(C)(NC=O)C(F)(F)F.CCc1cc(C)sc1C(C)C.
What is the InChIKey of 3-ethyl-5-methyl-2-propan-2-ylthiophene;N-(1,1,1-trifluoro-2-methylpropan-2-yl)formamide?
The InChIKey is ZYLGGAKJINXHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16S.C5H8F3NO/c1-5-9-6-8(4)11-10(9)7(2)3;1-4(2,9-3-10)5(6,7)8/h6-7H,5H2,1-4H3;3H,1-2H3,(H,9,10).
What are the key properties of 3-ethyl-5-methyl-2-propan-2-ylthiophene;N-(1,1,1-trifluoro-2-methylpropan-2-yl)formamide?
3-ethyl-5-methyl-2-propan-2-ylthiophene;N-(1,1,1-trifluoro-2-methylpropan-2-yl)formamide has a molecular weight of 323.42 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-methyl-2-propan-2-ylthiophene;N-(1,1,1-trifluoro-2-methylpropan-2-yl)formamide is sourced from PubChem (CID 155572002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).