4-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-2-phenylbutan-2-ol

C19H19F6NOS — CID 11711527

IUPAC4-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-2-phenylbutan-2-ol
SMILESNCCC(O)(CSCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C19H19F6NOS/c20-18(21,22)15-8-13(9-16(10-15)19(23,24)25)11-28-12-17(27,6-7-26)14-4-2-1-3-5-14/h1-5,8-10,27H,6-7,11-12,26H2
InChIKeyVAMGZGKHPJATGW-UHFFFAOYSA-N
MW423.42 g/mol
LogP5.19
Rot. Bonds7

About 4-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-2-phenylbutan-2-ol

4-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-2-phenylbutan-2-ol (PubChem CID 11711527) has the molecular formula C19H19F6NOS and a molecular weight of 423.42 g/mol. Its IUPAC name is 4-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-2-phenylbutan-2-ol.

Molecular Properties

Compound Name4-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-2-phenylbutan-2-ol
PubChem CID11711527
Molecular FormulaC19H19F6NOS
Molecular Weight423.42 g/mol
Exact Mass423.11
IUPAC Name4-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-2-phenylbutan-2-ol
SMILESNCCC(O)(CSCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C19H19F6NOS/c20-18(21,22)15-8-13(9-16(10-15)19(23,24)25)11-28-12-17(27,6-7-26)14-4-2-1-3-5-14/h1-5,8-10,27H,6-7,11-12,26H2
InChIKeyVAMGZGKHPJATGW-UHFFFAOYSA-N
XLogP5.19
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.42
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-2-phenylbutan-2-ol?
The IUPAC name of 4-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-2-phenylbutan-2-ol (CID 11711527) is 4-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-2-phenylbutan-2-ol.
What is the SMILES notation for 4-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-2-phenylbutan-2-ol?
The canonical SMILES for 4-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-2-phenylbutan-2-ol is NCCC(O)(CSCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1.
What is the InChIKey of 4-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-2-phenylbutan-2-ol?
The InChIKey is VAMGZGKHPJATGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F6NOS/c20-18(21,22)15-8-13(9-16(10-15)19(23,24)25)11-28-12-17(27,6-7-26)14-4-2-1-3-5-14/h1-5,8-10,27H,6-7,11-12,26H2.
What are the key properties of 4-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-2-phenylbutan-2-ol?
4-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-2-phenylbutan-2-ol has a molecular weight of 423.42 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-2-phenylbutan-2-ol is sourced from PubChem (CID 11711527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).