1-(2-methylphenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine

C12H16F3NS — CID 115710760

IUPAC1-(2-methylphenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
SMILESCc1ccccc1C(C)NCCSC(F)(F)F
InChIInChI=1S/C12H16F3NS/c1-9-5-3-4-6-11(9)10(2)16-7-8-17-12(13,14)15/h3-6,10,16H,7-8H2,1-2H3
InChIKeyCMMGFHAXGHEOCA-UHFFFAOYSA-N
MW263.33 g/mol
LogP3.90
Rot. Bonds5

About 1-(2-methylphenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine

1-(2-methylphenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine (PubChem CID 115710760) has the molecular formula C12H16F3NS and a molecular weight of 263.33 g/mol. Its IUPAC name is 1-(2-methylphenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine.

Molecular Properties

Compound Name1-(2-methylphenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
PubChem CID115710760
Molecular FormulaC12H16F3NS
Molecular Weight263.33 g/mol
Exact Mass263.10
IUPAC Name1-(2-methylphenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
SMILESCc1ccccc1C(C)NCCSC(F)(F)F
InChIInChI=1S/C12H16F3NS/c1-9-5-3-4-6-11(9)10(2)16-7-8-17-12(13,14)15/h3-6,10,16H,7-8H2,1-2H3
InChIKeyCMMGFHAXGHEOCA-UHFFFAOYSA-N
XLogP3.90
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.33
LogP ≤ 53.90
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-naphthalen-1-yl-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 106427136
N-[2-(trifluoromethylsulfanyl)ethyl]-1-(2,4,5-trimethylphenyl)ethanamine
CID 106426996
N-[1-(2-methylphenyl)ethyl]-3-methylsulfanylpropan-1-amine
CID 43181577
N-[(1R)-1-(2-methylphenyl)ethyl]-3-methylsulfanylpropan-1-amine
CID 28653117
3,3-dimethyl-N-[(1S)-1-(2-methylphenyl)ethyl]butan-1-amine
CID 81375562
1-thiophen-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 115710733
(1S)-1-thiophen-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 104891288
(2R)-4-[[(1R)-1-(2-methylphenyl)ethyl]amino]butan-2-ol
CID 96784262
N'-[1-(2-methylphenyl)ethyl]propane-1,3-diamine
CID 60889520
N-[1-(2-methylphenyl)ethyl]pentan-1-amine
CID 43177677
1-(4-chlorophenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 113260353
1-(4-tert-butylphenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 106426895

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine?
The IUPAC name of 1-(2-methylphenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine (CID 115710760) is 1-(2-methylphenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine.
What is the SMILES notation for 1-(2-methylphenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine?
The canonical SMILES for 1-(2-methylphenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine is Cc1ccccc1C(C)NCCSC(F)(F)F.
What is the InChIKey of 1-(2-methylphenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine?
The InChIKey is CMMGFHAXGHEOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NS/c1-9-5-3-4-6-11(9)10(2)16-7-8-17-12(13,14)15/h3-6,10,16H,7-8H2,1-2H3.
What are the key properties of 1-(2-methylphenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine?
1-(2-methylphenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine has a molecular weight of 263.33 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine is sourced from PubChem (CID 115710760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).