3,4-dibutoxy-2-methyl-5-(2,3,4,5,6-pentafluorophenyl)thiophene

C19H21F5O2S — CID 59664281

IUPAC3,4-dibutoxy-2-methyl-5-(2,3,4,5,6-pentafluorophenyl)thiophene
SMILESCCCCOc1c(C)sc(-c2c(F)c(F)c(F)c(F)c2F)c1OCCCC
InChIInChI=1S/C19H21F5O2S/c1-4-6-8-25-17-10(3)27-19(18(17)26-9-7-5-2)11-12(20)14(22)16(24)15(23)13(11)21/h4-9H2,1-3H3
InChIKeyIWJCQFKOJNMYEW-UHFFFAOYSA-N
MW408.43 g/mol
LogP6.78
Rot. Bonds9

About 3,4-dibutoxy-2-methyl-5-(2,3,4,5,6-pentafluorophenyl)thiophene

3,4-dibutoxy-2-methyl-5-(2,3,4,5,6-pentafluorophenyl)thiophene (PubChem CID 59664281) has the molecular formula C19H21F5O2S and a molecular weight of 408.43 g/mol. Its IUPAC name is 3,4-dibutoxy-2-methyl-5-(2,3,4,5,6-pentafluorophenyl)thiophene.

Molecular Properties

Compound Name3,4-dibutoxy-2-methyl-5-(2,3,4,5,6-pentafluorophenyl)thiophene
PubChem CID59664281
Molecular FormulaC19H21F5O2S
Molecular Weight408.43 g/mol
Exact Mass408.12
IUPAC Name3,4-dibutoxy-2-methyl-5-(2,3,4,5,6-pentafluorophenyl)thiophene
SMILESCCCCOc1c(C)sc(-c2c(F)c(F)c(F)c(F)c2F)c1OCCCC
InChIInChI=1S/C19H21F5O2S/c1-4-6-8-25-17-10(3)27-19(18(17)26-9-7-5-2)11-12(20)14(22)16(24)15(23)13(11)21/h4-9H2,1-3H3
InChIKeyIWJCQFKOJNMYEW-UHFFFAOYSA-N
XLogP6.78
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.43
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dibutoxy-2-methyl-5-(2,3,4,5,6-pentafluorophenyl)thiophene?
The IUPAC name of 3,4-dibutoxy-2-methyl-5-(2,3,4,5,6-pentafluorophenyl)thiophene (CID 59664281) is 3,4-dibutoxy-2-methyl-5-(2,3,4,5,6-pentafluorophenyl)thiophene.
What is the SMILES notation for 3,4-dibutoxy-2-methyl-5-(2,3,4,5,6-pentafluorophenyl)thiophene?
The canonical SMILES for 3,4-dibutoxy-2-methyl-5-(2,3,4,5,6-pentafluorophenyl)thiophene is CCCCOc1c(C)sc(-c2c(F)c(F)c(F)c(F)c2F)c1OCCCC.
What is the InChIKey of 3,4-dibutoxy-2-methyl-5-(2,3,4,5,6-pentafluorophenyl)thiophene?
The InChIKey is IWJCQFKOJNMYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F5O2S/c1-4-6-8-25-17-10(3)27-19(18(17)26-9-7-5-2)11-12(20)14(22)16(24)15(23)13(11)21/h4-9H2,1-3H3.
What are the key properties of 3,4-dibutoxy-2-methyl-5-(2,3,4,5,6-pentafluorophenyl)thiophene?
3,4-dibutoxy-2-methyl-5-(2,3,4,5,6-pentafluorophenyl)thiophene has a molecular weight of 408.43 g/mol, XLogP of 6.78, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibutoxy-2-methyl-5-(2,3,4,5,6-pentafluorophenyl)thiophene is sourced from PubChem (CID 59664281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).