2-amino-2-methyl-4-[4-(3-phenylpropylsulfanyl)-3-(trifluoromethyl)phenyl]butan-1-ol

C21H26F3NOS — CID 70911496

IUPAC2-amino-2-methyl-4-[4-(3-phenylpropylsulfanyl)-3-(trifluoromethyl)phenyl]butan-1-ol
SMILESCC(N)(CO)CCc1ccc(SCCCc2ccccc2)c(C(F)(F)F)c1
InChIInChI=1S/C21H26F3NOS/c1-20(25,15-26)12-11-17-9-10-19(18(14-17)21(22,23)24)27-13-5-8-16-6-3-2-4-7-16/h2-4,6-7,9-10,14,26H,5,8,11-13,15,25H2,1H3
InChIKeyLPIVLDSXAQQAFV-UHFFFAOYSA-N
MW397.51 g/mol
LogP5.07
Rot. Bonds9

About 2-amino-2-methyl-4-[4-(3-phenylpropylsulfanyl)-3-(trifluoromethyl)phenyl]butan-1-ol

2-amino-2-methyl-4-[4-(3-phenylpropylsulfanyl)-3-(trifluoromethyl)phenyl]butan-1-ol (PubChem CID 70911496) has the molecular formula C21H26F3NOS and a molecular weight of 397.51 g/mol. Its IUPAC name is 2-amino-2-methyl-4-[4-(3-phenylpropylsulfanyl)-3-(trifluoromethyl)phenyl]butan-1-ol.

Molecular Properties

Compound Name2-amino-2-methyl-4-[4-(3-phenylpropylsulfanyl)-3-(trifluoromethyl)phenyl]butan-1-ol
PubChem CID70911496
Molecular FormulaC21H26F3NOS
Molecular Weight397.51 g/mol
Exact Mass397.17
IUPAC Name2-amino-2-methyl-4-[4-(3-phenylpropylsulfanyl)-3-(trifluoromethyl)phenyl]butan-1-ol
SMILESCC(N)(CO)CCc1ccc(SCCCc2ccccc2)c(C(F)(F)F)c1
InChIInChI=1S/C21H26F3NOS/c1-20(25,15-26)12-11-17-9-10-19(18(14-17)21(22,23)24)27-13-5-8-16-6-3-2-4-7-16/h2-4,6-7,9-10,14,26H,5,8,11-13,15,25H2,1H3
InChIKeyLPIVLDSXAQQAFV-UHFFFAOYSA-N
XLogP5.07
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.51
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-methyl-4-[4-(3-phenylpropylsulfanyl)-3-(trifluoromethyl)phenyl]butan-1-ol?
The IUPAC name of 2-amino-2-methyl-4-[4-(3-phenylpropylsulfanyl)-3-(trifluoromethyl)phenyl]butan-1-ol (CID 70911496) is 2-amino-2-methyl-4-[4-(3-phenylpropylsulfanyl)-3-(trifluoromethyl)phenyl]butan-1-ol.
What is the SMILES notation for 2-amino-2-methyl-4-[4-(3-phenylpropylsulfanyl)-3-(trifluoromethyl)phenyl]butan-1-ol?
The canonical SMILES for 2-amino-2-methyl-4-[4-(3-phenylpropylsulfanyl)-3-(trifluoromethyl)phenyl]butan-1-ol is CC(N)(CO)CCc1ccc(SCCCc2ccccc2)c(C(F)(F)F)c1.
What is the InChIKey of 2-amino-2-methyl-4-[4-(3-phenylpropylsulfanyl)-3-(trifluoromethyl)phenyl]butan-1-ol?
The InChIKey is LPIVLDSXAQQAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3NOS/c1-20(25,15-26)12-11-17-9-10-19(18(14-17)21(22,23)24)27-13-5-8-16-6-3-2-4-7-16/h2-4,6-7,9-10,14,26H,5,8,11-13,15,25H2,1H3.
What are the key properties of 2-amino-2-methyl-4-[4-(3-phenylpropylsulfanyl)-3-(trifluoromethyl)phenyl]butan-1-ol?
2-amino-2-methyl-4-[4-(3-phenylpropylsulfanyl)-3-(trifluoromethyl)phenyl]butan-1-ol has a molecular weight of 397.51 g/mol, XLogP of 5.07, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-methyl-4-[4-(3-phenylpropylsulfanyl)-3-(trifluoromethyl)phenyl]butan-1-ol is sourced from PubChem (CID 70911496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).