1-(3-chlorothiophen-2-yl)-6,6,6-trifluoro-2-methylhexan-2-ol

C11H14ClF3OS — CID 112749476

IUPAC1-(3-chlorothiophen-2-yl)-6,6,6-trifluoro-2-methylhexan-2-ol
SMILESCC(O)(CCCC(F)(F)F)Cc1sccc1Cl
InChIInChI=1S/C11H14ClF3OS/c1-10(16,4-2-5-11(13,14)15)7-9-8(12)3-6-17-9/h3,6,16H,2,4-5,7H2,1H3
InChIKeyQZOYUFKMTHSFAC-UHFFFAOYSA-N
MW286.75 g/mol
LogP4.43
Rot. Bonds5

About 1-(3-chlorothiophen-2-yl)-6,6,6-trifluoro-2-methylhexan-2-ol

1-(3-chlorothiophen-2-yl)-6,6,6-trifluoro-2-methylhexan-2-ol (PubChem CID 112749476) has the molecular formula C11H14ClF3OS and a molecular weight of 286.75 g/mol. Its IUPAC name is 1-(3-chlorothiophen-2-yl)-6,6,6-trifluoro-2-methylhexan-2-ol.

Molecular Properties

Compound Name1-(3-chlorothiophen-2-yl)-6,6,6-trifluoro-2-methylhexan-2-ol
PubChem CID112749476
Molecular FormulaC11H14ClF3OS
Molecular Weight286.75 g/mol
Exact Mass286.04
IUPAC Name1-(3-chlorothiophen-2-yl)-6,6,6-trifluoro-2-methylhexan-2-ol
SMILESCC(O)(CCCC(F)(F)F)Cc1sccc1Cl
InChIInChI=1S/C11H14ClF3OS/c1-10(16,4-2-5-11(13,14)15)7-9-8(12)3-6-17-9/h3,6,16H,2,4-5,7H2,1H3
InChIKeyQZOYUFKMTHSFAC-UHFFFAOYSA-N
XLogP4.43
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.75
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorothiophen-2-yl)-6,6,6-trifluoro-2-methylhexan-2-ol?
The IUPAC name of 1-(3-chlorothiophen-2-yl)-6,6,6-trifluoro-2-methylhexan-2-ol (CID 112749476) is 1-(3-chlorothiophen-2-yl)-6,6,6-trifluoro-2-methylhexan-2-ol.
What is the SMILES notation for 1-(3-chlorothiophen-2-yl)-6,6,6-trifluoro-2-methylhexan-2-ol?
The canonical SMILES for 1-(3-chlorothiophen-2-yl)-6,6,6-trifluoro-2-methylhexan-2-ol is CC(O)(CCCC(F)(F)F)Cc1sccc1Cl.
What is the InChIKey of 1-(3-chlorothiophen-2-yl)-6,6,6-trifluoro-2-methylhexan-2-ol?
The InChIKey is QZOYUFKMTHSFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClF3OS/c1-10(16,4-2-5-11(13,14)15)7-9-8(12)3-6-17-9/h3,6,16H,2,4-5,7H2,1H3.
What are the key properties of 1-(3-chlorothiophen-2-yl)-6,6,6-trifluoro-2-methylhexan-2-ol?
1-(3-chlorothiophen-2-yl)-6,6,6-trifluoro-2-methylhexan-2-ol has a molecular weight of 286.75 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorothiophen-2-yl)-6,6,6-trifluoro-2-methylhexan-2-ol is sourced from PubChem (CID 112749476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).