1-(4-tert-butylphenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine

C15H22F3NS — CID 106426895

IUPAC1-(4-tert-butylphenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
SMILESCC(NCCSC(F)(F)F)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H22F3NS/c1-11(19-9-10-20-15(16,17)18)12-5-7-13(8-6-12)14(2,3)4/h5-8,11,19H,9-10H2,1-4H3
InChIKeyPQOCSJCYTBTBKH-UHFFFAOYSA-N
MW305.41 g/mol
LogP4.89
Rot. Bonds5

About 1-(4-tert-butylphenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine

1-(4-tert-butylphenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine (PubChem CID 106426895) has the molecular formula C15H22F3NS and a molecular weight of 305.41 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
PubChem CID106426895
Molecular FormulaC15H22F3NS
Molecular Weight305.41 g/mol
Exact Mass305.14
IUPAC Name1-(4-tert-butylphenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
SMILESCC(NCCSC(F)(F)F)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H22F3NS/c1-11(19-9-10-20-15(16,17)18)12-5-7-13(8-6-12)14(2,3)4/h5-8,11,19H,9-10H2,1-4H3
InChIKeyPQOCSJCYTBTBKH-UHFFFAOYSA-N
XLogP4.89
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.41
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 113260353
1-[4-(difluoromethoxy)phenyl]-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 103778139
(1S)-1-(3-bromophenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 104891274
(1R)-1-pyridin-3-yl-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 104891295
1-(4-tert-butylphenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine
CID 63827300
1-(2-methylphenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 115710760
1-thiophen-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 115710733
(1S)-1-thiophen-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 104891288
1-(5-chlorothiophen-3-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 102976447
N-[2-(trifluoromethylsulfanyl)ethyl]-1-(2,4,5-trimethylphenyl)ethanamine
CID 106426996
1-naphthalen-1-yl-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 106427136
1-(4-tert-butylphenyl)-N-(2-pyrazol-1-ylethyl)ethanamine
CID 61459928

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine?
The IUPAC name of 1-(4-tert-butylphenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine (CID 106426895) is 1-(4-tert-butylphenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine.
What is the SMILES notation for 1-(4-tert-butylphenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine?
The canonical SMILES for 1-(4-tert-butylphenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine is CC(NCCSC(F)(F)F)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine?
The InChIKey is PQOCSJCYTBTBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3NS/c1-11(19-9-10-20-15(16,17)18)12-5-7-13(8-6-12)14(2,3)4/h5-8,11,19H,9-10H2,1-4H3.
What are the key properties of 1-(4-tert-butylphenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine?
1-(4-tert-butylphenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine has a molecular weight of 305.41 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine is sourced from PubChem (CID 106426895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).