1-benzothiophen-2-ylmethyl-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]azanium

C12H13F3NOS+ — CID 7221609

IUPAC1-benzothiophen-2-ylmethyl-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]azanium
SMILESO[C@H](C[NH2+]Cc1cc2ccccc2s1)C(F)(F)F
InChIInChI=1S/C12H12F3NOS/c13-12(14,15)11(17)7-16-6-9-5-8-3-1-2-4-10(8)18-9/h1-5,11,16-17H,6-7H2/p+1/t11-/m1/s1
InChIKeyTXJJQFYTLOSLQA-LLVKDONJSA-O
MW276.30 g/mol
LogP1.89
Rot. Bonds4

About 1-benzothiophen-2-ylmethyl-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]azanium

1-benzothiophen-2-ylmethyl-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]azanium (PubChem CID 7221609) has the molecular formula C12H13F3NOS+ and a molecular weight of 276.30 g/mol. Its IUPAC name is 1-benzothiophen-2-ylmethyl-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]azanium.

Molecular Properties

Compound Name1-benzothiophen-2-ylmethyl-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]azanium
PubChem CID7221609
Molecular FormulaC12H13F3NOS+
Molecular Weight276.30 g/mol
Exact Mass276.07
IUPAC Name1-benzothiophen-2-ylmethyl-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]azanium
SMILESO[C@H](C[NH2+]Cc1cc2ccccc2s1)C(F)(F)F
InChIInChI=1S/C12H12F3NOS/c13-12(14,15)11(17)7-16-6-9-5-8-3-1-2-4-10(8)18-9/h1-5,11,16-17H,6-7H2/p+1/t11-/m1/s1
InChIKeyTXJJQFYTLOSLQA-LLVKDONJSA-O
XLogP1.89
TPSA36.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-2-ylmethyl-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]azanium?
The IUPAC name of 1-benzothiophen-2-ylmethyl-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]azanium (CID 7221609) is 1-benzothiophen-2-ylmethyl-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]azanium.
What is the SMILES notation for 1-benzothiophen-2-ylmethyl-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]azanium?
The canonical SMILES for 1-benzothiophen-2-ylmethyl-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]azanium is O[C@H](C[NH2+]Cc1cc2ccccc2s1)C(F)(F)F.
What is the InChIKey of 1-benzothiophen-2-ylmethyl-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]azanium?
The InChIKey is TXJJQFYTLOSLQA-LLVKDONJSA-O. The full InChI is InChI=1S/C12H12F3NOS/c13-12(14,15)11(17)7-16-6-9-5-8-3-1-2-4-10(8)18-9/h1-5,11,16-17H,6-7H2/p+1/t11-/m1/s1.
What are the key properties of 1-benzothiophen-2-ylmethyl-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]azanium?
1-benzothiophen-2-ylmethyl-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]azanium has a molecular weight of 276.30 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-2-ylmethyl-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]azanium is sourced from PubChem (CID 7221609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).