1-(2,3-dihydro-1-benzothiophen-2-yl)-4,4,4-trifluorobutan-1-ol

C12H13F3OS — CID 105104711

IUPAC1-(2,3-dihydro-1-benzothiophen-2-yl)-4,4,4-trifluorobutan-1-ol
SMILESOC(CCC(F)(F)F)C1Cc2ccccc2S1
InChIInChI=1S/C12H13F3OS/c13-12(14,15)6-5-9(16)11-7-8-3-1-2-4-10(8)17-11/h1-4,9,11,16H,5-7H2
InChIKeyXPBWHGNZOOLSQE-UHFFFAOYSA-N
MW262.30 g/mol
LogP3.41
Rot. Bonds3

About 1-(2,3-dihydro-1-benzothiophen-2-yl)-4,4,4-trifluorobutan-1-ol

1-(2,3-dihydro-1-benzothiophen-2-yl)-4,4,4-trifluorobutan-1-ol (PubChem CID 105104711) has the molecular formula C12H13F3OS and a molecular weight of 262.30 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzothiophen-2-yl)-4,4,4-trifluorobutan-1-ol.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzothiophen-2-yl)-4,4,4-trifluorobutan-1-ol
PubChem CID105104711
Molecular FormulaC12H13F3OS
Molecular Weight262.30 g/mol
Exact Mass262.06
IUPAC Name1-(2,3-dihydro-1-benzothiophen-2-yl)-4,4,4-trifluorobutan-1-ol
SMILESOC(CCC(F)(F)F)C1Cc2ccccc2S1
InChIInChI=1S/C12H13F3OS/c13-12(14,15)6-5-9(16)11-7-8-3-1-2-4-10(8)17-11/h1-4,9,11,16H,5-7H2
InChIKeyXPBWHGNZOOLSQE-UHFFFAOYSA-N
XLogP3.41
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzothiophen-2-yl)-4,4,4-trifluorobutan-1-ol?
The IUPAC name of 1-(2,3-dihydro-1-benzothiophen-2-yl)-4,4,4-trifluorobutan-1-ol (CID 105104711) is 1-(2,3-dihydro-1-benzothiophen-2-yl)-4,4,4-trifluorobutan-1-ol.
What is the SMILES notation for 1-(2,3-dihydro-1-benzothiophen-2-yl)-4,4,4-trifluorobutan-1-ol?
The canonical SMILES for 1-(2,3-dihydro-1-benzothiophen-2-yl)-4,4,4-trifluorobutan-1-ol is OC(CCC(F)(F)F)C1Cc2ccccc2S1.
What is the InChIKey of 1-(2,3-dihydro-1-benzothiophen-2-yl)-4,4,4-trifluorobutan-1-ol?
The InChIKey is XPBWHGNZOOLSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3OS/c13-12(14,15)6-5-9(16)11-7-8-3-1-2-4-10(8)17-11/h1-4,9,11,16H,5-7H2.
What are the key properties of 1-(2,3-dihydro-1-benzothiophen-2-yl)-4,4,4-trifluorobutan-1-ol?
1-(2,3-dihydro-1-benzothiophen-2-yl)-4,4,4-trifluorobutan-1-ol has a molecular weight of 262.30 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzothiophen-2-yl)-4,4,4-trifluorobutan-1-ol is sourced from PubChem (CID 105104711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).