3-(benzylamino)-4,4,4-trifluoro-1-phenylsulfanylbutan-2-ol

C17H18F3NOS — CID 142994922

IUPAC3-(benzylamino)-4,4,4-trifluoro-1-phenylsulfanylbutan-2-ol
SMILESOC(CSc1ccccc1)C(NCc1ccccc1)C(F)(F)F
InChIInChI=1S/C17H18F3NOS/c18-17(19,20)16(21-11-13-7-3-1-4-8-13)15(22)12-23-14-9-5-2-6-10-14/h1-10,15-16,21-22H,11-12H2
InChIKeyXNJKQUXZGMRMDB-UHFFFAOYSA-N
MW341.40 g/mol
LogP3.86
Rot. Bonds7

About 3-(benzylamino)-4,4,4-trifluoro-1-phenylsulfanylbutan-2-ol

3-(benzylamino)-4,4,4-trifluoro-1-phenylsulfanylbutan-2-ol (PubChem CID 142994922) has the molecular formula C17H18F3NOS and a molecular weight of 341.40 g/mol. Its IUPAC name is 3-(benzylamino)-4,4,4-trifluoro-1-phenylsulfanylbutan-2-ol.

Molecular Properties

Compound Name3-(benzylamino)-4,4,4-trifluoro-1-phenylsulfanylbutan-2-ol
PubChem CID142994922
Molecular FormulaC17H18F3NOS
Molecular Weight341.40 g/mol
Exact Mass341.11
IUPAC Name3-(benzylamino)-4,4,4-trifluoro-1-phenylsulfanylbutan-2-ol
SMILESOC(CSc1ccccc1)C(NCc1ccccc1)C(F)(F)F
InChIInChI=1S/C17H18F3NOS/c18-17(19,20)16(21-11-13-7-3-1-4-8-13)15(22)12-23-14-9-5-2-6-10-14/h1-10,15-16,21-22H,11-12H2
InChIKeyXNJKQUXZGMRMDB-UHFFFAOYSA-N
XLogP3.86
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(benzylamino)-4,4,4-trifluoro-1-phenylsulfanylbutan-2-ol?
The IUPAC name of 3-(benzylamino)-4,4,4-trifluoro-1-phenylsulfanylbutan-2-ol (CID 142994922) is 3-(benzylamino)-4,4,4-trifluoro-1-phenylsulfanylbutan-2-ol.
What is the SMILES notation for 3-(benzylamino)-4,4,4-trifluoro-1-phenylsulfanylbutan-2-ol?
The canonical SMILES for 3-(benzylamino)-4,4,4-trifluoro-1-phenylsulfanylbutan-2-ol is OC(CSc1ccccc1)C(NCc1ccccc1)C(F)(F)F.
What is the InChIKey of 3-(benzylamino)-4,4,4-trifluoro-1-phenylsulfanylbutan-2-ol?
The InChIKey is XNJKQUXZGMRMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NOS/c18-17(19,20)16(21-11-13-7-3-1-4-8-13)15(22)12-23-14-9-5-2-6-10-14/h1-10,15-16,21-22H,11-12H2.
What are the key properties of 3-(benzylamino)-4,4,4-trifluoro-1-phenylsulfanylbutan-2-ol?
3-(benzylamino)-4,4,4-trifluoro-1-phenylsulfanylbutan-2-ol has a molecular weight of 341.40 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylamino)-4,4,4-trifluoro-1-phenylsulfanylbutan-2-ol is sourced from PubChem (CID 142994922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).