benzyl-(thiophen-2-ylmethyl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azanium

C15H17F3NOS+ — CID 7086175

IUPACbenzyl-(thiophen-2-ylmethyl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azanium
SMILESO[C@@H](C[NH+](Cc1ccccc1)Cc1cccs1)C(F)(F)F
InChIInChI=1S/C15H16F3NOS/c16-15(17,18)14(20)11-19(10-13-7-4-8-21-13)9-12-5-2-1-3-6-12/h1-8,14,20H,9-11H2/p+1/t14-/m0/s1
InChIKeyFGUVHDGSLLLXOS-AWEZNQCLSA-O
MW316.37 g/mol
LogP2.26
Rot. Bonds6

About benzyl-(thiophen-2-ylmethyl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azanium

benzyl-(thiophen-2-ylmethyl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azanium (PubChem CID 7086175) has the molecular formula C15H17F3NOS+ and a molecular weight of 316.37 g/mol. Its IUPAC name is benzyl-(thiophen-2-ylmethyl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azanium.

Molecular Properties

Compound Namebenzyl-(thiophen-2-ylmethyl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azanium
PubChem CID7086175
Molecular FormulaC15H17F3NOS+
Molecular Weight316.37 g/mol
Exact Mass316.10
IUPAC Namebenzyl-(thiophen-2-ylmethyl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azanium
SMILESO[C@@H](C[NH+](Cc1ccccc1)Cc1cccs1)C(F)(F)F
InChIInChI=1S/C15H16F3NOS/c16-15(17,18)14(20)11-19(10-13-7-4-8-21-13)9-12-5-2-1-3-6-12/h1-8,14,20H,9-11H2/p+1/t14-/m0/s1
InChIKeyFGUVHDGSLLLXOS-AWEZNQCLSA-O
XLogP2.26
TPSA24.67 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of benzyl-(thiophen-2-ylmethyl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azanium?
The IUPAC name of benzyl-(thiophen-2-ylmethyl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azanium (CID 7086175) is benzyl-(thiophen-2-ylmethyl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azanium.
What is the SMILES notation for benzyl-(thiophen-2-ylmethyl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azanium?
The canonical SMILES for benzyl-(thiophen-2-ylmethyl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azanium is O[C@@H](C[NH+](Cc1ccccc1)Cc1cccs1)C(F)(F)F.
What is the InChIKey of benzyl-(thiophen-2-ylmethyl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azanium?
The InChIKey is FGUVHDGSLLLXOS-AWEZNQCLSA-O. The full InChI is InChI=1S/C15H16F3NOS/c16-15(17,18)14(20)11-19(10-13-7-4-8-21-13)9-12-5-2-1-3-6-12/h1-8,14,20H,9-11H2/p+1/t14-/m0/s1.
What are the key properties of benzyl-(thiophen-2-ylmethyl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azanium?
benzyl-(thiophen-2-ylmethyl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azanium has a molecular weight of 316.37 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-(thiophen-2-ylmethyl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azanium is sourced from PubChem (CID 7086175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).