1-(trifluoromethyl)-4-[(2R)-1,1,1-trifluoro-3-nitro-2-(2-phenylethylsulfanyl)propan-2-yl]benzene

C18H15F6NO2S — CID 134952385

IUPAC1-(trifluoromethyl)-4-[(2R)-1,1,1-trifluoro-3-nitro-2-(2-phenylethylsulfanyl)propan-2-yl]benzene
SMILESO=[N+]([O-])C[C@](SCCc1ccccc1)(c1ccc(C(F)(F)F)cc1)C(F)(F)F
InChIInChI=1S/C18H15F6NO2S/c19-17(20,21)15-8-6-14(7-9-15)16(12-25(26)27,18(22,23)24)28-11-10-13-4-2-1-3-5-13/h1-9H,10-12H2/t16-/m0/s1
InChIKeyJCIIFHHQIYYKAL-INIZCTEOSA-N
MW423.38 g/mol
LogP5.72
Rot. Bonds7

About 1-(trifluoromethyl)-4-[(2R)-1,1,1-trifluoro-3-nitro-2-(2-phenylethylsulfanyl)propan-2-yl]benzene

1-(trifluoromethyl)-4-[(2R)-1,1,1-trifluoro-3-nitro-2-(2-phenylethylsulfanyl)propan-2-yl]benzene (PubChem CID 134952385) has the molecular formula C18H15F6NO2S and a molecular weight of 423.38 g/mol. Its IUPAC name is 1-(trifluoromethyl)-4-[(2R)-1,1,1-trifluoro-3-nitro-2-(2-phenylethylsulfanyl)propan-2-yl]benzene.

Molecular Properties

Compound Name1-(trifluoromethyl)-4-[(2R)-1,1,1-trifluoro-3-nitro-2-(2-phenylethylsulfanyl)propan-2-yl]benzene
PubChem CID134952385
Molecular FormulaC18H15F6NO2S
Molecular Weight423.38 g/mol
Exact Mass423.07
IUPAC Name1-(trifluoromethyl)-4-[(2R)-1,1,1-trifluoro-3-nitro-2-(2-phenylethylsulfanyl)propan-2-yl]benzene
SMILESO=[N+]([O-])C[C@](SCCc1ccccc1)(c1ccc(C(F)(F)F)cc1)C(F)(F)F
InChIInChI=1S/C18H15F6NO2S/c19-17(20,21)15-8-6-14(7-9-15)16(12-25(26)27,18(22,23)24)28-11-10-13-4-2-1-3-5-13/h1-9H,10-12H2/t16-/m0/s1
InChIKeyJCIIFHHQIYYKAL-INIZCTEOSA-N
XLogP5.72
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.38
LogP ≤ 55.72
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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Frequently Asked Questions

What is the IUPAC name of 1-(trifluoromethyl)-4-[(2R)-1,1,1-trifluoro-3-nitro-2-(2-phenylethylsulfanyl)propan-2-yl]benzene?
The IUPAC name of 1-(trifluoromethyl)-4-[(2R)-1,1,1-trifluoro-3-nitro-2-(2-phenylethylsulfanyl)propan-2-yl]benzene (CID 134952385) is 1-(trifluoromethyl)-4-[(2R)-1,1,1-trifluoro-3-nitro-2-(2-phenylethylsulfanyl)propan-2-yl]benzene.
What is the SMILES notation for 1-(trifluoromethyl)-4-[(2R)-1,1,1-trifluoro-3-nitro-2-(2-phenylethylsulfanyl)propan-2-yl]benzene?
The canonical SMILES for 1-(trifluoromethyl)-4-[(2R)-1,1,1-trifluoro-3-nitro-2-(2-phenylethylsulfanyl)propan-2-yl]benzene is O=[N+]([O-])C[C@](SCCc1ccccc1)(c1ccc(C(F)(F)F)cc1)C(F)(F)F.
What is the InChIKey of 1-(trifluoromethyl)-4-[(2R)-1,1,1-trifluoro-3-nitro-2-(2-phenylethylsulfanyl)propan-2-yl]benzene?
The InChIKey is JCIIFHHQIYYKAL-INIZCTEOSA-N. The full InChI is InChI=1S/C18H15F6NO2S/c19-17(20,21)15-8-6-14(7-9-15)16(12-25(26)27,18(22,23)24)28-11-10-13-4-2-1-3-5-13/h1-9H,10-12H2/t16-/m0/s1.
What are the key properties of 1-(trifluoromethyl)-4-[(2R)-1,1,1-trifluoro-3-nitro-2-(2-phenylethylsulfanyl)propan-2-yl]benzene?
1-(trifluoromethyl)-4-[(2R)-1,1,1-trifluoro-3-nitro-2-(2-phenylethylsulfanyl)propan-2-yl]benzene has a molecular weight of 423.38 g/mol, XLogP of 5.72, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethyl)-4-[(2R)-1,1,1-trifluoro-3-nitro-2-(2-phenylethylsulfanyl)propan-2-yl]benzene is sourced from PubChem (CID 134952385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).