1-(5-chlorothiophen-2-yl)-4,4,4-trifluorobutan-2-ol

C8H8ClF3OS — CID 62607279

IUPAC1-(5-chlorothiophen-2-yl)-4,4,4-trifluorobutan-2-ol
SMILESOC(Cc1ccc(Cl)s1)CC(F)(F)F
InChIInChI=1S/C8H8ClF3OS/c9-7-2-1-6(14-7)3-5(13)4-8(10,11)12/h1-2,5,13H,3-4H2
InChIKeyFXGHOGATJOJTRT-UHFFFAOYSA-N
MW244.67 g/mol
LogP3.26
Rot. Bonds3

About 1-(5-chlorothiophen-2-yl)-4,4,4-trifluorobutan-2-ol

1-(5-chlorothiophen-2-yl)-4,4,4-trifluorobutan-2-ol (PubChem CID 62607279) has the molecular formula C8H8ClF3OS and a molecular weight of 244.67 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-4,4,4-trifluorobutan-2-ol.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-4,4,4-trifluorobutan-2-ol
PubChem CID62607279
Molecular FormulaC8H8ClF3OS
Molecular Weight244.67 g/mol
Exact Mass243.99
IUPAC Name1-(5-chlorothiophen-2-yl)-4,4,4-trifluorobutan-2-ol
SMILESOC(Cc1ccc(Cl)s1)CC(F)(F)F
InChIInChI=1S/C8H8ClF3OS/c9-7-2-1-6(14-7)3-5(13)4-8(10,11)12/h1-2,5,13H,3-4H2
InChIKeyFXGHOGATJOJTRT-UHFFFAOYSA-N
XLogP3.26
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.67
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)-4,4,4-trifluorobutan-2-ol?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-4,4,4-trifluorobutan-2-ol (CID 62607279) is 1-(5-chlorothiophen-2-yl)-4,4,4-trifluorobutan-2-ol.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-4,4,4-trifluorobutan-2-ol?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-4,4,4-trifluorobutan-2-ol is OC(Cc1ccc(Cl)s1)CC(F)(F)F.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-4,4,4-trifluorobutan-2-ol?
The InChIKey is FXGHOGATJOJTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClF3OS/c9-7-2-1-6(14-7)3-5(13)4-8(10,11)12/h1-2,5,13H,3-4H2.
What are the key properties of 1-(5-chlorothiophen-2-yl)-4,4,4-trifluorobutan-2-ol?
1-(5-chlorothiophen-2-yl)-4,4,4-trifluorobutan-2-ol has a molecular weight of 244.67 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)-4,4,4-trifluorobutan-2-ol is sourced from PubChem (CID 62607279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).