1,1,1-trifluoro-2-(5-methylthiophen-2-yl)butan-2-ol

C9H11F3OS — CID 83957671

IUPAC1,1,1-trifluoro-2-(5-methylthiophen-2-yl)butan-2-ol
SMILESCCC(O)(c1ccc(C)s1)C(F)(F)F
InChIInChI=1S/C9H11F3OS/c1-3-8(13,9(10,11)12)7-5-4-6(2)14-7/h4-5,13H,3H2,1-2H3
InChIKeyIRLQYLHGDFWPNE-UHFFFAOYSA-N
MW224.25 g/mol
LogP3.22
Rot. Bonds2

About 1,1,1-trifluoro-2-(5-methylthiophen-2-yl)butan-2-ol

1,1,1-trifluoro-2-(5-methylthiophen-2-yl)butan-2-ol (PubChem CID 83957671) has the molecular formula C9H11F3OS and a molecular weight of 224.25 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-(5-methylthiophen-2-yl)butan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-(5-methylthiophen-2-yl)butan-2-ol
PubChem CID83957671
Molecular FormulaC9H11F3OS
Molecular Weight224.25 g/mol
Exact Mass224.05
IUPAC Name1,1,1-trifluoro-2-(5-methylthiophen-2-yl)butan-2-ol
SMILESCCC(O)(c1ccc(C)s1)C(F)(F)F
InChIInChI=1S/C9H11F3OS/c1-3-8(13,9(10,11)12)7-5-4-6(2)14-7/h4-5,13H,3H2,1-2H3
InChIKeyIRLQYLHGDFWPNE-UHFFFAOYSA-N
XLogP3.22
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.25
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(5-methylthiophen-2-yl)heptan-4-ol
CID 114866164
2-(5-methylthiophen-2-yl)hexan-2-ol
CID 114910500
2-(3,5-dichlorophenyl)-1,1,1-trifluorobutan-2-ol
CID 83950177
4-methyl-4-(5-methylthiophen-2-yl)pentan-2-one
CID 12862892
(3R)-3-amino-3-(5-methylthiophen-2-yl)butan-1-ol
CID 131128260
1-(4-ethoxyphenyl)-1-(5-methylthiophen-2-yl)ethanol
CID 114910713
4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)benzoic acid
CID 83959683
1,1,1-trifluoro-2-(4-methylsulfanylphenyl)butan-2-ol
CID 83958412
2-(4-ethoxy-2,3-dimethylphenyl)-1,1,1-trifluorobutan-2-ol
CID 83958906
1-(2,4-difluorophenyl)-2-(5-methylthiophen-2-yl)propan-2-ol
CID 114910631
1-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(5-methylthiophen-2-yl)ethanol
CID 107287904
2-(2,4-dichlorophenyl)-1,1,1-trifluorobutan-2-ol
CID 83957607

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-(5-methylthiophen-2-yl)butan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-(5-methylthiophen-2-yl)butan-2-ol (CID 83957671) is 1,1,1-trifluoro-2-(5-methylthiophen-2-yl)butan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-(5-methylthiophen-2-yl)butan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-(5-methylthiophen-2-yl)butan-2-ol is CCC(O)(c1ccc(C)s1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-(5-methylthiophen-2-yl)butan-2-ol?
The InChIKey is IRLQYLHGDFWPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3OS/c1-3-8(13,9(10,11)12)7-5-4-6(2)14-7/h4-5,13H,3H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-2-(5-methylthiophen-2-yl)butan-2-ol?
1,1,1-trifluoro-2-(5-methylthiophen-2-yl)butan-2-ol has a molecular weight of 224.25 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-(5-methylthiophen-2-yl)butan-2-ol is sourced from PubChem (CID 83957671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).