1-(5-chloro-4-methylthiophen-2-yl)-2,2,2-trifluoroethanol

C7H6ClF3OS — CID 102764423

IUPAC1-(5-chloro-4-methylthiophen-2-yl)-2,2,2-trifluoroethanol
SMILESCc1cc(C(O)C(F)(F)F)sc1Cl
InChIInChI=1S/C7H6ClF3OS/c1-3-2-4(13-6(3)8)5(12)7(9,10)11/h2,5,12H,1H3
InChIKeyQAORNNFSMDIGJA-UHFFFAOYSA-N
MW230.64 g/mol
LogP3.31
Rot. Bonds1

About 1-(5-chloro-4-methylthiophen-2-yl)-2,2,2-trifluoroethanol

1-(5-chloro-4-methylthiophen-2-yl)-2,2,2-trifluoroethanol (PubChem CID 102764423) has the molecular formula C7H6ClF3OS and a molecular weight of 230.64 g/mol. Its IUPAC name is 1-(5-chloro-4-methylthiophen-2-yl)-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1-(5-chloro-4-methylthiophen-2-yl)-2,2,2-trifluoroethanol
PubChem CID102764423
Molecular FormulaC7H6ClF3OS
Molecular Weight230.64 g/mol
Exact Mass229.98
IUPAC Name1-(5-chloro-4-methylthiophen-2-yl)-2,2,2-trifluoroethanol
SMILESCc1cc(C(O)C(F)(F)F)sc1Cl
InChIInChI=1S/C7H6ClF3OS/c1-3-2-4(13-6(3)8)5(12)7(9,10)11/h2,5,12H,1H3
InChIKeyQAORNNFSMDIGJA-UHFFFAOYSA-N
XLogP3.31
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.64
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-4-methylthiophen-2-yl)-2,2,2-trifluoroethanol?
The IUPAC name of 1-(5-chloro-4-methylthiophen-2-yl)-2,2,2-trifluoroethanol (CID 102764423) is 1-(5-chloro-4-methylthiophen-2-yl)-2,2,2-trifluoroethanol.
What is the SMILES notation for 1-(5-chloro-4-methylthiophen-2-yl)-2,2,2-trifluoroethanol?
The canonical SMILES for 1-(5-chloro-4-methylthiophen-2-yl)-2,2,2-trifluoroethanol is Cc1cc(C(O)C(F)(F)F)sc1Cl.
What is the InChIKey of 1-(5-chloro-4-methylthiophen-2-yl)-2,2,2-trifluoroethanol?
The InChIKey is QAORNNFSMDIGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClF3OS/c1-3-2-4(13-6(3)8)5(12)7(9,10)11/h2,5,12H,1H3.
What are the key properties of 1-(5-chloro-4-methylthiophen-2-yl)-2,2,2-trifluoroethanol?
1-(5-chloro-4-methylthiophen-2-yl)-2,2,2-trifluoroethanol has a molecular weight of 230.64 g/mol, XLogP of 3.31, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-4-methylthiophen-2-yl)-2,2,2-trifluoroethanol is sourced from PubChem (CID 102764423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).