(2S)-3-(1-benzothiophen-2-ylmethylamino)-1,1,1-trifluoropropan-2-ol

C12H12F3NOS — CID 7221608

IUPAC(2S)-3-(1-benzothiophen-2-ylmethylamino)-1,1,1-trifluoropropan-2-ol
SMILESO[C@@H](CNCc1cc2ccccc2s1)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/t11-/m0/s1
InChIKeyTXJJQFYTLOSLQA-NSHDSACASA-N
MW275.29 g/mol
LogP2.91
Rot. Bonds4

About (2S)-3-(1-benzothiophen-2-ylmethylamino)-1,1,1-trifluoropropan-2-ol

(2S)-3-(1-benzothiophen-2-ylmethylamino)-1,1,1-trifluoropropan-2-ol (PubChem CID 7221608) has the molecular formula C12H12F3NOS and a molecular weight of 275.29 g/mol. Its IUPAC name is (2S)-3-(1-benzothiophen-2-ylmethylamino)-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name(2S)-3-(1-benzothiophen-2-ylmethylamino)-1,1,1-trifluoropropan-2-ol
PubChem CID7221608
Molecular FormulaC12H12F3NOS
Molecular Weight275.29 g/mol
Exact Mass275.06
IUPAC Name(2S)-3-(1-benzothiophen-2-ylmethylamino)-1,1,1-trifluoropropan-2-ol
SMILESO[C@@H](CNCc1cc2ccccc2s1)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/t11-/m0/s1
InChIKeyTXJJQFYTLOSLQA-NSHDSACASA-N
XLogP2.91
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1-benzothiophen-2-ylmethylamino)-1,1,1-trifluoropropan-2-ol?
The IUPAC name of (2S)-3-(1-benzothiophen-2-ylmethylamino)-1,1,1-trifluoropropan-2-ol (CID 7221608) is (2S)-3-(1-benzothiophen-2-ylmethylamino)-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for (2S)-3-(1-benzothiophen-2-ylmethylamino)-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for (2S)-3-(1-benzothiophen-2-ylmethylamino)-1,1,1-trifluoropropan-2-ol is O[C@@H](CNCc1cc2ccccc2s1)C(F)(F)F.
What is the InChIKey of (2S)-3-(1-benzothiophen-2-ylmethylamino)-1,1,1-trifluoropropan-2-ol?
The InChIKey is TXJJQFYTLOSLQA-NSHDSACASA-N. 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/t11-/m0/s1.
What are the key properties of (2S)-3-(1-benzothiophen-2-ylmethylamino)-1,1,1-trifluoropropan-2-ol?
(2S)-3-(1-benzothiophen-2-ylmethylamino)-1,1,1-trifluoropropan-2-ol has a molecular weight of 275.29 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1-benzothiophen-2-ylmethylamino)-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 7221608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).