(4-thiophen-2-ylphenyl)methyl-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azanium

C14H15F3NOS+ — CID 7221611

IUPAC(4-thiophen-2-ylphenyl)methyl-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azanium
SMILESO[C@@H](C[NH2+]Cc1ccc(-c2cccs2)cc1)C(F)(F)F
InChIInChI=1S/C14H14F3NOS/c15-14(16,17)13(19)9-18-8-10-3-5-11(6-4-10)12-2-1-7-20-12/h1-7,13,18-19H,8-9H2/p+1/t13-/m0/s1
InChIKeyUHVRVMDHJOPGRP-ZDUSSCGKSA-O
MW302.34 g/mol
LogP2.40
Rot. Bonds5

About (4-thiophen-2-ylphenyl)methyl-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azanium

(4-thiophen-2-ylphenyl)methyl-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azanium (PubChem CID 7221611) has the molecular formula C14H15F3NOS+ and a molecular weight of 302.34 g/mol. Its IUPAC name is (4-thiophen-2-ylphenyl)methyl-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azanium.

Molecular Properties

Compound Name(4-thiophen-2-ylphenyl)methyl-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azanium
PubChem CID7221611
Molecular FormulaC14H15F3NOS+
Molecular Weight302.34 g/mol
Exact Mass302.08
IUPAC Name(4-thiophen-2-ylphenyl)methyl-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azanium
SMILESO[C@@H](C[NH2+]Cc1ccc(-c2cccs2)cc1)C(F)(F)F
InChIInChI=1S/C14H14F3NOS/c15-14(16,17)13(19)9-18-8-10-3-5-11(6-4-10)12-2-1-7-20-12/h1-7,13,18-19H,8-9H2/p+1/t13-/m0/s1
InChIKeyUHVRVMDHJOPGRP-ZDUSSCGKSA-O
XLogP2.40
TPSA36.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4-thiophen-2-ylphenyl)methyl-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azanium?
The IUPAC name of (4-thiophen-2-ylphenyl)methyl-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azanium (CID 7221611) is (4-thiophen-2-ylphenyl)methyl-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azanium.
What is the SMILES notation for (4-thiophen-2-ylphenyl)methyl-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azanium?
The canonical SMILES for (4-thiophen-2-ylphenyl)methyl-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azanium is O[C@@H](C[NH2+]Cc1ccc(-c2cccs2)cc1)C(F)(F)F.
What is the InChIKey of (4-thiophen-2-ylphenyl)methyl-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azanium?
The InChIKey is UHVRVMDHJOPGRP-ZDUSSCGKSA-O. The full InChI is InChI=1S/C14H14F3NOS/c15-14(16,17)13(19)9-18-8-10-3-5-11(6-4-10)12-2-1-7-20-12/h1-7,13,18-19H,8-9H2/p+1/t13-/m0/s1.
What are the key properties of (4-thiophen-2-ylphenyl)methyl-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azanium?
(4-thiophen-2-ylphenyl)methyl-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azanium has a molecular weight of 302.34 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-thiophen-2-ylphenyl)methyl-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azanium is sourced from PubChem (CID 7221611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).