7,7,7-trifluoro-3-methyl-1-thiophen-2-ylheptan-3-ol

C12H17F3OS — CID 116535972

IUPAC7,7,7-trifluoro-3-methyl-1-thiophen-2-ylheptan-3-ol
SMILESCC(O)(CCCC(F)(F)F)CCc1cccs1
InChIInChI=1S/C12H17F3OS/c1-11(16,6-3-7-12(13,14)15)8-5-10-4-2-9-17-10/h2,4,9,16H,3,5-8H2,1H3
InChIKeyOQIPSNOJTMNFIW-UHFFFAOYSA-N
MW266.33 g/mol
LogP4.16
Rot. Bonds6

About 7,7,7-trifluoro-3-methyl-1-thiophen-2-ylheptan-3-ol

7,7,7-trifluoro-3-methyl-1-thiophen-2-ylheptan-3-ol (PubChem CID 116535972) has the molecular formula C12H17F3OS and a molecular weight of 266.33 g/mol. Its IUPAC name is 7,7,7-trifluoro-3-methyl-1-thiophen-2-ylheptan-3-ol.

Molecular Properties

Compound Name7,7,7-trifluoro-3-methyl-1-thiophen-2-ylheptan-3-ol
PubChem CID116535972
Molecular FormulaC12H17F3OS
Molecular Weight266.33 g/mol
Exact Mass266.10
IUPAC Name7,7,7-trifluoro-3-methyl-1-thiophen-2-ylheptan-3-ol
SMILESCC(O)(CCCC(F)(F)F)CCc1cccs1
InChIInChI=1S/C12H17F3OS/c1-11(16,6-3-7-12(13,14)15)8-5-10-4-2-9-17-10/h2,4,9,16H,3,5-8H2,1H3
InChIKeyOQIPSNOJTMNFIW-UHFFFAOYSA-N
XLogP4.16
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.33
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7,7,7-trifluoro-3-methyl-1-thiophen-2-ylheptan-3-ol?
The IUPAC name of 7,7,7-trifluoro-3-methyl-1-thiophen-2-ylheptan-3-ol (CID 116535972) is 7,7,7-trifluoro-3-methyl-1-thiophen-2-ylheptan-3-ol.
What is the SMILES notation for 7,7,7-trifluoro-3-methyl-1-thiophen-2-ylheptan-3-ol?
The canonical SMILES for 7,7,7-trifluoro-3-methyl-1-thiophen-2-ylheptan-3-ol is CC(O)(CCCC(F)(F)F)CCc1cccs1.
What is the InChIKey of 7,7,7-trifluoro-3-methyl-1-thiophen-2-ylheptan-3-ol?
The InChIKey is OQIPSNOJTMNFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3OS/c1-11(16,6-3-7-12(13,14)15)8-5-10-4-2-9-17-10/h2,4,9,16H,3,5-8H2,1H3.
What are the key properties of 7,7,7-trifluoro-3-methyl-1-thiophen-2-ylheptan-3-ol?
7,7,7-trifluoro-3-methyl-1-thiophen-2-ylheptan-3-ol has a molecular weight of 266.33 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7,7-trifluoro-3-methyl-1-thiophen-2-ylheptan-3-ol is sourced from PubChem (CID 116535972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).