1-phenylsulfanyl-3-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methylamino]propan-2-ol

C16H20F3NOS — CID 167743755

IUPAC1-phenylsulfanyl-3-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methylamino]propan-2-ol
SMILESOC(CNCC12CC(C(F)(F)F)(C1)C2)CSc1ccccc1
InChIInChI=1S/C16H20F3NOS/c17-16(18,19)15-8-14(9-15,10-15)11-20-6-12(21)7-22-13-4-2-1-3-5-13/h1-5,12,20-21H,6-11H2
InChIKeyZGBMEKSNVUBVGW-UHFFFAOYSA-N
MW331.40 g/mol
LogP3.46
Rot. Bonds7

About 1-phenylsulfanyl-3-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methylamino]propan-2-ol

1-phenylsulfanyl-3-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methylamino]propan-2-ol (PubChem CID 167743755) has the molecular formula C16H20F3NOS and a molecular weight of 331.40 g/mol. Its IUPAC name is 1-phenylsulfanyl-3-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methylamino]propan-2-ol.

Molecular Properties

Compound Name1-phenylsulfanyl-3-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methylamino]propan-2-ol
PubChem CID167743755
Molecular FormulaC16H20F3NOS
Molecular Weight331.40 g/mol
Exact Mass331.12
IUPAC Name1-phenylsulfanyl-3-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methylamino]propan-2-ol
SMILESOC(CNCC12CC(C(F)(F)F)(C1)C2)CSc1ccccc1
InChIInChI=1S/C16H20F3NOS/c17-16(18,19)15-8-14(9-15,10-15)11-20-6-12(21)7-22-13-4-2-1-3-5-13/h1-5,12,20-21H,6-11H2
InChIKeyZGBMEKSNVUBVGW-UHFFFAOYSA-N
XLogP3.46
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-phenylsulfanyl-3-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methylamino]propan-2-ol?
The IUPAC name of 1-phenylsulfanyl-3-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methylamino]propan-2-ol (CID 167743755) is 1-phenylsulfanyl-3-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methylamino]propan-2-ol.
What is the SMILES notation for 1-phenylsulfanyl-3-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methylamino]propan-2-ol?
The canonical SMILES for 1-phenylsulfanyl-3-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methylamino]propan-2-ol is OC(CNCC12CC(C(F)(F)F)(C1)C2)CSc1ccccc1.
What is the InChIKey of 1-phenylsulfanyl-3-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methylamino]propan-2-ol?
The InChIKey is ZGBMEKSNVUBVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NOS/c17-16(18,19)15-8-14(9-15,10-15)11-20-6-12(21)7-22-13-4-2-1-3-5-13/h1-5,12,20-21H,6-11H2.
What are the key properties of 1-phenylsulfanyl-3-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methylamino]propan-2-ol?
1-phenylsulfanyl-3-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methylamino]propan-2-ol has a molecular weight of 331.40 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylsulfanyl-3-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methylamino]propan-2-ol is sourced from PubChem (CID 167743755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).