1-(5-bromo-4-chlorothiophen-2-yl)-3,3,3-trifluoropropan-1-ol

C7H5BrClF3OS — CID 80533548

IUPAC1-(5-bromo-4-chlorothiophen-2-yl)-3,3,3-trifluoropropan-1-ol
SMILESOC(CC(F)(F)F)c1cc(Cl)c(Br)s1
InChIInChI=1S/C7H5BrClF3OS/c8-6-3(9)1-5(14-6)4(13)2-7(10,11)12/h1,4,13H,2H2
InChIKeyTVQSDJXDJJFBGU-UHFFFAOYSA-N
MW309.53 g/mol
LogP4.15
Rot. Bonds2

About 1-(5-bromo-4-chlorothiophen-2-yl)-3,3,3-trifluoropropan-1-ol

1-(5-bromo-4-chlorothiophen-2-yl)-3,3,3-trifluoropropan-1-ol (PubChem CID 80533548) has the molecular formula C7H5BrClF3OS and a molecular weight of 309.53 g/mol. Its IUPAC name is 1-(5-bromo-4-chlorothiophen-2-yl)-3,3,3-trifluoropropan-1-ol.

Molecular Properties

Compound Name1-(5-bromo-4-chlorothiophen-2-yl)-3,3,3-trifluoropropan-1-ol
PubChem CID80533548
Molecular FormulaC7H5BrClF3OS
Molecular Weight309.53 g/mol
Exact Mass307.89
IUPAC Name1-(5-bromo-4-chlorothiophen-2-yl)-3,3,3-trifluoropropan-1-ol
SMILESOC(CC(F)(F)F)c1cc(Cl)c(Br)s1
InChIInChI=1S/C7H5BrClF3OS/c8-6-3(9)1-5(14-6)4(13)2-7(10,11)12/h1,4,13H,2H2
InChIKeyTVQSDJXDJJFBGU-UHFFFAOYSA-N
XLogP4.15
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.53
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-chlorothiophen-2-yl)-3,3,3-trifluoropropan-1-ol?
The IUPAC name of 1-(5-bromo-4-chlorothiophen-2-yl)-3,3,3-trifluoropropan-1-ol (CID 80533548) is 1-(5-bromo-4-chlorothiophen-2-yl)-3,3,3-trifluoropropan-1-ol.
What is the SMILES notation for 1-(5-bromo-4-chlorothiophen-2-yl)-3,3,3-trifluoropropan-1-ol?
The canonical SMILES for 1-(5-bromo-4-chlorothiophen-2-yl)-3,3,3-trifluoropropan-1-ol is OC(CC(F)(F)F)c1cc(Cl)c(Br)s1.
What is the InChIKey of 1-(5-bromo-4-chlorothiophen-2-yl)-3,3,3-trifluoropropan-1-ol?
The InChIKey is TVQSDJXDJJFBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrClF3OS/c8-6-3(9)1-5(14-6)4(13)2-7(10,11)12/h1,4,13H,2H2.
What are the key properties of 1-(5-bromo-4-chlorothiophen-2-yl)-3,3,3-trifluoropropan-1-ol?
1-(5-bromo-4-chlorothiophen-2-yl)-3,3,3-trifluoropropan-1-ol has a molecular weight of 309.53 g/mol, XLogP of 4.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-chlorothiophen-2-yl)-3,3,3-trifluoropropan-1-ol is sourced from PubChem (CID 80533548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).