N-[2-(trifluoromethylsulfanyl)ethyl]-1-(2,4,5-trimethylphenyl)ethanamine

C14H20F3NS — CID 106426996

IUPACN-[2-(trifluoromethylsulfanyl)ethyl]-1-(2,4,5-trimethylphenyl)ethanamine
SMILESCc1cc(C)c(C(C)NCCSC(F)(F)F)cc1C
InChIInChI=1S/C14H20F3NS/c1-9-7-11(3)13(8-10(9)2)12(4)18-5-6-19-14(15,16)17/h7-8,12,18H,5-6H2,1-4H3
InChIKeyDVOCIHAQLFTPDP-UHFFFAOYSA-N
MW291.38 g/mol
LogP4.52
Rot. Bonds5

About N-[2-(trifluoromethylsulfanyl)ethyl]-1-(2,4,5-trimethylphenyl)ethanamine

N-[2-(trifluoromethylsulfanyl)ethyl]-1-(2,4,5-trimethylphenyl)ethanamine (PubChem CID 106426996) has the molecular formula C14H20F3NS and a molecular weight of 291.38 g/mol. Its IUPAC name is N-[2-(trifluoromethylsulfanyl)ethyl]-1-(2,4,5-trimethylphenyl)ethanamine.

Molecular Properties

Compound NameN-[2-(trifluoromethylsulfanyl)ethyl]-1-(2,4,5-trimethylphenyl)ethanamine
PubChem CID106426996
Molecular FormulaC14H20F3NS
Molecular Weight291.38 g/mol
Exact Mass291.13
IUPAC NameN-[2-(trifluoromethylsulfanyl)ethyl]-1-(2,4,5-trimethylphenyl)ethanamine
SMILESCc1cc(C)c(C(C)NCCSC(F)(F)F)cc1C
InChIInChI=1S/C14H20F3NS/c1-9-7-11(3)13(8-10(9)2)12(4)18-5-6-19-14(15,16)17/h7-8,12,18H,5-6H2,1-4H3
InChIKeyDVOCIHAQLFTPDP-UHFFFAOYSA-N
XLogP4.52
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 54.52
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-(2-methylphenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 115710760
1-naphthalen-1-yl-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 106427136
4-[1-(2,4,5-trimethylphenyl)ethylamino]butan-1-ol
CID 106840594
1-(4-chlorophenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 113260353
1-(4-tert-butylphenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 106426895
(1S)-1-(3-bromophenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 104891274
1-(5-chlorothiophen-3-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 102976447
(1S)-1-thiophen-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 104891288
1-thiophen-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 115710733
N-(2-thiomorpholin-4-ylethyl)-1-(2,4,5-trimethylphenyl)ethanamine
CID 103783303
N-[2-(2-fluorophenyl)ethyl]-1-(2,4,5-trimethylphenyl)ethanamine
CID 43097346
tert-butyl N-[2-[1-(2,4,5-trimethylphenyl)ethylamino]ethyl]carbamate
CID 107241326

Frequently Asked Questions

What is the IUPAC name of N-[2-(trifluoromethylsulfanyl)ethyl]-1-(2,4,5-trimethylphenyl)ethanamine?
The IUPAC name of N-[2-(trifluoromethylsulfanyl)ethyl]-1-(2,4,5-trimethylphenyl)ethanamine (CID 106426996) is N-[2-(trifluoromethylsulfanyl)ethyl]-1-(2,4,5-trimethylphenyl)ethanamine.
What is the SMILES notation for N-[2-(trifluoromethylsulfanyl)ethyl]-1-(2,4,5-trimethylphenyl)ethanamine?
The canonical SMILES for N-[2-(trifluoromethylsulfanyl)ethyl]-1-(2,4,5-trimethylphenyl)ethanamine is Cc1cc(C)c(C(C)NCCSC(F)(F)F)cc1C.
What is the InChIKey of N-[2-(trifluoromethylsulfanyl)ethyl]-1-(2,4,5-trimethylphenyl)ethanamine?
The InChIKey is DVOCIHAQLFTPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3NS/c1-9-7-11(3)13(8-10(9)2)12(4)18-5-6-19-14(15,16)17/h7-8,12,18H,5-6H2,1-4H3.
What are the key properties of N-[2-(trifluoromethylsulfanyl)ethyl]-1-(2,4,5-trimethylphenyl)ethanamine?
N-[2-(trifluoromethylsulfanyl)ethyl]-1-(2,4,5-trimethylphenyl)ethanamine has a molecular weight of 291.38 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(trifluoromethylsulfanyl)ethyl]-1-(2,4,5-trimethylphenyl)ethanamine is sourced from PubChem (CID 106426996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).