2-[(2R)-1,1,1-trifluoro-3-nitro-2-phenylpropan-2-yl]sulfanylethylbenzene

C17H16F3NO2S — CID 134952384

IUPAC2-[(2R)-1,1,1-trifluoro-3-nitro-2-phenylpropan-2-yl]sulfanylethylbenzene
SMILESO=[N+]([O-])C[C@](SCCc1ccccc1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C17H16F3NO2S/c18-17(19,20)16(13-21(22)23,15-9-5-2-6-10-15)24-12-11-14-7-3-1-4-8-14/h1-10H,11-13H2/t16-/m0/s1
InChIKeyNIZVHYXHWAMFGO-INIZCTEOSA-N
MW355.38 g/mol
LogP4.70
Rot. Bonds7

About 2-[(2R)-1,1,1-trifluoro-3-nitro-2-phenylpropan-2-yl]sulfanylethylbenzene

2-[(2R)-1,1,1-trifluoro-3-nitro-2-phenylpropan-2-yl]sulfanylethylbenzene (PubChem CID 134952384) has the molecular formula C17H16F3NO2S and a molecular weight of 355.38 g/mol. Its IUPAC name is 2-[(2R)-1,1,1-trifluoro-3-nitro-2-phenylpropan-2-yl]sulfanylethylbenzene.

Molecular Properties

Compound Name2-[(2R)-1,1,1-trifluoro-3-nitro-2-phenylpropan-2-yl]sulfanylethylbenzene
PubChem CID134952384
Molecular FormulaC17H16F3NO2S
Molecular Weight355.38 g/mol
Exact Mass355.09
IUPAC Name2-[(2R)-1,1,1-trifluoro-3-nitro-2-phenylpropan-2-yl]sulfanylethylbenzene
SMILESO=[N+]([O-])C[C@](SCCc1ccccc1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C17H16F3NO2S/c18-17(19,20)16(13-21(22)23,15-9-5-2-6-10-15)24-12-11-14-7-3-1-4-8-14/h1-10H,11-13H2/t16-/m0/s1
InChIKeyNIZVHYXHWAMFGO-INIZCTEOSA-N
XLogP4.70
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-1,1,1-trifluoro-3-nitro-2-phenyl-N-(2-phenylethyl)propan-2-amine
CID 147733152
1,1,1-trifluoro-2-(nitromethyl)-4-phenylbutan-2-ol
CID 166448616
1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-olate
CID 3796459
2-[(2R)-1,1,1-trifluoro-2-(nitromethyl)-4-phenylbutan-2-yl]-1H-pyrrole
CID 166440931
1,1,2-trinitroethylbenzene
CID 18981522
(2R)-1-nitro-2-phenylpropan-2-ol
CID 101414779
1-chloro-2-nitro-1-phenylethanol
CID 174781178
benzyl 2-hydroxy-3-nitro-2-phenylpropanoate
CID 162413901
(1,1-dimethoxy-2-nitroethyl)benzene
CID 822390
1-nitro-2-(2-phenylethyldisulfanyl)benzene
CID 23067503
(2S)-2-hydroxy-2-methyl-3-nitro-N-(2-phenylethyl)propanamide
CID 164680327
2-methyl-2-(2-phenylethylsulfanyl)propanoic acid
CID 81228478

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1,1,1-trifluoro-3-nitro-2-phenylpropan-2-yl]sulfanylethylbenzene?
The IUPAC name of 2-[(2R)-1,1,1-trifluoro-3-nitro-2-phenylpropan-2-yl]sulfanylethylbenzene (CID 134952384) is 2-[(2R)-1,1,1-trifluoro-3-nitro-2-phenylpropan-2-yl]sulfanylethylbenzene.
What is the SMILES notation for 2-[(2R)-1,1,1-trifluoro-3-nitro-2-phenylpropan-2-yl]sulfanylethylbenzene?
The canonical SMILES for 2-[(2R)-1,1,1-trifluoro-3-nitro-2-phenylpropan-2-yl]sulfanylethylbenzene is O=[N+]([O-])C[C@](SCCc1ccccc1)(c1ccccc1)C(F)(F)F.
What is the InChIKey of 2-[(2R)-1,1,1-trifluoro-3-nitro-2-phenylpropan-2-yl]sulfanylethylbenzene?
The InChIKey is NIZVHYXHWAMFGO-INIZCTEOSA-N. The full InChI is InChI=1S/C17H16F3NO2S/c18-17(19,20)16(13-21(22)23,15-9-5-2-6-10-15)24-12-11-14-7-3-1-4-8-14/h1-10H,11-13H2/t16-/m0/s1.
What are the key properties of 2-[(2R)-1,1,1-trifluoro-3-nitro-2-phenylpropan-2-yl]sulfanylethylbenzene?
2-[(2R)-1,1,1-trifluoro-3-nitro-2-phenylpropan-2-yl]sulfanylethylbenzene has a molecular weight of 355.38 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1,1,1-trifluoro-3-nitro-2-phenylpropan-2-yl]sulfanylethylbenzene is sourced from PubChem (CID 134952384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).