2,5-ditert-butyl-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]thiophene

C19H21F5OS — CID 89269183

IUPAC2,5-ditert-butyl-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]thiophene
SMILESCC(C)(C)c1cc(COc2c(F)c(F)c(F)c(F)c2F)c(C(C)(C)C)s1
InChIInChI=1S/C19H21F5OS/c1-18(2,3)10-7-9(17(26-10)19(4,5)6)8-25-16-14(23)12(21)11(20)13(22)15(16)24/h7H,8H2,1-6H3
InChIKeyVSWDPMQFGSJGNF-UHFFFAOYSA-N
MW392.43 g/mol
LogP6.62
Rot. Bonds3

About 2,5-ditert-butyl-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]thiophene

2,5-ditert-butyl-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]thiophene (PubChem CID 89269183) has the molecular formula C19H21F5OS and a molecular weight of 392.43 g/mol. Its IUPAC name is 2,5-ditert-butyl-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]thiophene.

Molecular Properties

Compound Name2,5-ditert-butyl-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]thiophene
PubChem CID89269183
Molecular FormulaC19H21F5OS
Molecular Weight392.43 g/mol
Exact Mass392.12
IUPAC Name2,5-ditert-butyl-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]thiophene
SMILESCC(C)(C)c1cc(COc2c(F)c(F)c(F)c(F)c2F)c(C(C)(C)C)s1
InChIInChI=1S/C19H21F5OS/c1-18(2,3)10-7-9(17(26-10)19(4,5)6)8-25-16-14(23)12(21)11(20)13(22)15(16)24/h7H,8H2,1-6H3
InChIKeyVSWDPMQFGSJGNF-UHFFFAOYSA-N
XLogP6.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.43
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 18448197
CID 18448197
CID 129708917
CID 129708917
CID 134832966
CID 134832966
CID 12134405
CID 12134405
CID 59664281
CID 59664281
CID 54519736
CID 54519736
CID 15654344
CID 15654344
CID 71406143
CID 71406143
CID 101560059
CID 101560059
CID 102577263
CID 102577263
CID 129708867
CID 129708867
CID 129833535
CID 129833535

Frequently Asked Questions

What is the IUPAC name of 2,5-ditert-butyl-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]thiophene?
The IUPAC name of 2,5-ditert-butyl-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]thiophene (CID 89269183) is 2,5-ditert-butyl-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]thiophene.
What is the SMILES notation for 2,5-ditert-butyl-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]thiophene?
The canonical SMILES for 2,5-ditert-butyl-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]thiophene is CC(C)(C)c1cc(COc2c(F)c(F)c(F)c(F)c2F)c(C(C)(C)C)s1.
What is the InChIKey of 2,5-ditert-butyl-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]thiophene?
The InChIKey is VSWDPMQFGSJGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F5OS/c1-18(2,3)10-7-9(17(26-10)19(4,5)6)8-25-16-14(23)12(21)11(20)13(22)15(16)24/h7H,8H2,1-6H3.
What are the key properties of 2,5-ditert-butyl-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]thiophene?
2,5-ditert-butyl-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]thiophene has a molecular weight of 392.43 g/mol, XLogP of 6.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-ditert-butyl-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]thiophene is sourced from PubChem (CID 89269183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).