1,1,1-trifluoro-3-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethylamino]propan-2-ol

C13H18F3NOS — CID 103778647

IUPAC1,1,1-trifluoro-3-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethylamino]propan-2-ol
SMILESCC(NCC(O)C(F)(F)F)c1cc2c(s1)CCCC2
InChIInChI=1S/C13H18F3NOS/c1-8(17-7-12(18)13(14,15)16)11-6-9-4-2-3-5-10(9)19-11/h6,8,12,17-18H,2-5,7H2,1H3
InChIKeyZTJRTOWBQKPVJZ-UHFFFAOYSA-N
MW293.35 g/mol
LogP3.20
Rot. Bonds4

About 1,1,1-trifluoro-3-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethylamino]propan-2-ol

1,1,1-trifluoro-3-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethylamino]propan-2-ol (PubChem CID 103778647) has the molecular formula C13H18F3NOS and a molecular weight of 293.35 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethylamino]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethylamino]propan-2-ol
PubChem CID103778647
Molecular FormulaC13H18F3NOS
Molecular Weight293.35 g/mol
Exact Mass293.11
IUPAC Name1,1,1-trifluoro-3-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethylamino]propan-2-ol
SMILESCC(NCC(O)C(F)(F)F)c1cc2c(s1)CCCC2
InChIInChI=1S/C13H18F3NOS/c1-8(17-7-12(18)13(14,15)16)11-6-9-4-2-3-5-10(9)19-11/h6,8,12,17-18H,2-5,7H2,1H3
InChIKeyZTJRTOWBQKPVJZ-UHFFFAOYSA-N
XLogP3.20
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethylamino]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethylamino]propan-2-ol (CID 103778647) is 1,1,1-trifluoro-3-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethylamino]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethylamino]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethylamino]propan-2-ol is CC(NCC(O)C(F)(F)F)c1cc2c(s1)CCCC2.
What is the InChIKey of 1,1,1-trifluoro-3-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethylamino]propan-2-ol?
The InChIKey is ZTJRTOWBQKPVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NOS/c1-8(17-7-12(18)13(14,15)16)11-6-9-4-2-3-5-10(9)19-11/h6,8,12,17-18H,2-5,7H2,1H3.
What are the key properties of 1,1,1-trifluoro-3-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethylamino]propan-2-ol?
1,1,1-trifluoro-3-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethylamino]propan-2-ol has a molecular weight of 293.35 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethylamino]propan-2-ol is sourced from PubChem (CID 103778647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).