2-[1-(4-phenylsulfanylphenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol

C24H24F3NOS — CID 44522745

IUPAC2-[1-(4-phenylsulfanylphenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol
SMILESCC(Cc1ccc(Sc2ccccc2)cc1)NCC(O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H24F3NOS/c1-17(28-16-23(29)19-6-5-7-20(15-19)24(25,26)27)14-18-10-12-22(13-11-18)30-21-8-3-2-4-9-21/h2-13,15,17,23,28-29H,14,16H2,1H3
InChIKeyDIRLRUINXUWWAZ-UHFFFAOYSA-N
MW431.52 g/mol
LogP6.11
Rot. Bonds8

About 2-[1-(4-phenylsulfanylphenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol

2-[1-(4-phenylsulfanylphenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol (PubChem CID 44522745) has the molecular formula C24H24F3NOS and a molecular weight of 431.52 g/mol. Its IUPAC name is 2-[1-(4-phenylsulfanylphenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol.

Molecular Properties

Compound Name2-[1-(4-phenylsulfanylphenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol
PubChem CID44522745
Molecular FormulaC24H24F3NOS
Molecular Weight431.52 g/mol
Exact Mass431.15
IUPAC Name2-[1-(4-phenylsulfanylphenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol
SMILESCC(Cc1ccc(Sc2ccccc2)cc1)NCC(O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H24F3NOS/c1-17(28-16-23(29)19-6-5-7-20(15-19)24(25,26)27)14-18-10-12-22(13-11-18)30-21-8-3-2-4-9-21/h2-13,15,17,23,28-29H,14,16H2,1H3
InChIKeyDIRLRUINXUWWAZ-UHFFFAOYSA-N
XLogP6.11
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.52
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-phenylsulfanylphenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol?
The IUPAC name of 2-[1-(4-phenylsulfanylphenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol (CID 44522745) is 2-[1-(4-phenylsulfanylphenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol.
What is the SMILES notation for 2-[1-(4-phenylsulfanylphenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol?
The canonical SMILES for 2-[1-(4-phenylsulfanylphenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol is CC(Cc1ccc(Sc2ccccc2)cc1)NCC(O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[1-(4-phenylsulfanylphenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol?
The InChIKey is DIRLRUINXUWWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3NOS/c1-17(28-16-23(29)19-6-5-7-20(15-19)24(25,26)27)14-18-10-12-22(13-11-18)30-21-8-3-2-4-9-21/h2-13,15,17,23,28-29H,14,16H2,1H3.
What are the key properties of 2-[1-(4-phenylsulfanylphenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol?
2-[1-(4-phenylsulfanylphenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol has a molecular weight of 431.52 g/mol, XLogP of 6.11, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-phenylsulfanylphenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol is sourced from PubChem (CID 44522745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).