4-(difluoromethyl)-2,2-difluoro-5-(2-methylbutoxy)-3H-1-benzothiophen-3-ol

C14H16F4O2S — CID 144870006

IUPAC4-(difluoromethyl)-2,2-difluoro-5-(2-methylbutoxy)-3H-1-benzothiophen-3-ol
SMILESCCC(C)COc1ccc2c(c1C(F)F)C(O)C(F)(F)S2
InChIInChI=1S/C14H16F4O2S/c1-3-7(2)6-20-8-4-5-9-11(10(8)13(15)16)12(19)14(17,18)21-9/h4-5,7,12-13,19H,3,6H2,1-2H3
InChIKeyGCDSJMCZZNVKMQ-UHFFFAOYSA-N
MW324.34 g/mol
LogP4.78
Rot. Bonds5

About 4-(difluoromethyl)-2,2-difluoro-5-(2-methylbutoxy)-3H-1-benzothiophen-3-ol

4-(difluoromethyl)-2,2-difluoro-5-(2-methylbutoxy)-3H-1-benzothiophen-3-ol (PubChem CID 144870006) has the molecular formula C14H16F4O2S and a molecular weight of 324.34 g/mol. Its IUPAC name is 4-(difluoromethyl)-2,2-difluoro-5-(2-methylbutoxy)-3H-1-benzothiophen-3-ol.

Molecular Properties

Compound Name4-(difluoromethyl)-2,2-difluoro-5-(2-methylbutoxy)-3H-1-benzothiophen-3-ol
PubChem CID144870006
Molecular FormulaC14H16F4O2S
Molecular Weight324.34 g/mol
Exact Mass324.08
IUPAC Name4-(difluoromethyl)-2,2-difluoro-5-(2-methylbutoxy)-3H-1-benzothiophen-3-ol
SMILESCCC(C)COc1ccc2c(c1C(F)F)C(O)C(F)(F)S2
InChIInChI=1S/C14H16F4O2S/c1-3-7(2)6-20-8-4-5-9-11(10(8)13(15)16)12(19)14(17,18)21-9/h4-5,7,12-13,19H,3,6H2,1-2H3
InChIKeyGCDSJMCZZNVKMQ-UHFFFAOYSA-N
XLogP4.78
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-2,2-difluoro-5-(2-methylbutoxy)-3H-1-benzothiophen-3-ol?
The IUPAC name of 4-(difluoromethyl)-2,2-difluoro-5-(2-methylbutoxy)-3H-1-benzothiophen-3-ol (CID 144870006) is 4-(difluoromethyl)-2,2-difluoro-5-(2-methylbutoxy)-3H-1-benzothiophen-3-ol.
What is the SMILES notation for 4-(difluoromethyl)-2,2-difluoro-5-(2-methylbutoxy)-3H-1-benzothiophen-3-ol?
The canonical SMILES for 4-(difluoromethyl)-2,2-difluoro-5-(2-methylbutoxy)-3H-1-benzothiophen-3-ol is CCC(C)COc1ccc2c(c1C(F)F)C(O)C(F)(F)S2.
What is the InChIKey of 4-(difluoromethyl)-2,2-difluoro-5-(2-methylbutoxy)-3H-1-benzothiophen-3-ol?
The InChIKey is GCDSJMCZZNVKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F4O2S/c1-3-7(2)6-20-8-4-5-9-11(10(8)13(15)16)12(19)14(17,18)21-9/h4-5,7,12-13,19H,3,6H2,1-2H3.
What are the key properties of 4-(difluoromethyl)-2,2-difluoro-5-(2-methylbutoxy)-3H-1-benzothiophen-3-ol?
4-(difluoromethyl)-2,2-difluoro-5-(2-methylbutoxy)-3H-1-benzothiophen-3-ol has a molecular weight of 324.34 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-2,2-difluoro-5-(2-methylbutoxy)-3H-1-benzothiophen-3-ol is sourced from PubChem (CID 144870006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).