N-[2-(2,5-dimethylphenyl)sulfanylethyl]-2,2,2-trifluoroethanamine

C12H16F3NS — CID 62584860

IUPACN-[2-(2,5-dimethylphenyl)sulfanylethyl]-2,2,2-trifluoroethanamine
SMILESCc1ccc(C)c(SCCNCC(F)(F)F)c1
InChIInChI=1S/C12H16F3NS/c1-9-3-4-10(2)11(7-9)17-6-5-16-8-12(13,14)15/h3-4,7,16H,5-6,8H2,1-2H3
InChIKeyWPCWYDVTWINCPB-UHFFFAOYSA-N
MW263.33 g/mol
LogP3.55
Rot. Bonds5

About N-[2-(2,5-dimethylphenyl)sulfanylethyl]-2,2,2-trifluoroethanamine

N-[2-(2,5-dimethylphenyl)sulfanylethyl]-2,2,2-trifluoroethanamine (PubChem CID 62584860) has the molecular formula C12H16F3NS and a molecular weight of 263.33 g/mol. Its IUPAC name is N-[2-(2,5-dimethylphenyl)sulfanylethyl]-2,2,2-trifluoroethanamine.

Molecular Properties

Compound NameN-[2-(2,5-dimethylphenyl)sulfanylethyl]-2,2,2-trifluoroethanamine
PubChem CID62584860
Molecular FormulaC12H16F3NS
Molecular Weight263.33 g/mol
Exact Mass263.10
IUPAC NameN-[2-(2,5-dimethylphenyl)sulfanylethyl]-2,2,2-trifluoroethanamine
SMILESCc1ccc(C)c(SCCNCC(F)(F)F)c1
InChIInChI=1S/C12H16F3NS/c1-9-3-4-10(2)11(7-9)17-6-5-16-8-12(13,14)15/h3-4,7,16H,5-6,8H2,1-2H3
InChIKeyWPCWYDVTWINCPB-UHFFFAOYSA-N
XLogP3.55
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 ≤ 53.55
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

N-[2-(2,4-dimethylphenyl)sulfanylethyl]-2,2,2-trifluoroethanamine
CID 62583912
N-[2-(2,5-dimethylphenyl)sulfanylethyl]-2-methoxyethanamine
CID 62584866
3-(2,5-dimethylphenyl)-2-methyl-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 114899283
4-(2,5-dimethylphenyl)sulfanylbutan-2-amine
CID 64650590
6-(2,5-dimethylphenyl)sulfanyl-N-ethylhexan-3-amine
CID 106808303
4-(2,5-dimethylphenyl)sulfanylbutan-2-one
CID 43226054
5-(2,5-dimethylphenyl)sulfanyl-2,2-dimethylpentan-1-amine
CID 65255604
ethyl 3-(2,5-dimethylphenyl)sulfanylpropanoate
CID 43242907
N-(2,5-dimethylphenyl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 78914656
2-[2-(2,5-dimethylphenyl)sulfanylethoxy]ethanamine
CID 94684706
2,4-dimethyl-1-(2,2,2-trifluoroethylsulfanyl)benzene
CID 141285232
2-(2,5-dimethylphenyl)sulfanylacetonitrile
CID 3277206

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,5-dimethylphenyl)sulfanylethyl]-2,2,2-trifluoroethanamine?
The IUPAC name of N-[2-(2,5-dimethylphenyl)sulfanylethyl]-2,2,2-trifluoroethanamine (CID 62584860) is N-[2-(2,5-dimethylphenyl)sulfanylethyl]-2,2,2-trifluoroethanamine.
What is the SMILES notation for N-[2-(2,5-dimethylphenyl)sulfanylethyl]-2,2,2-trifluoroethanamine?
The canonical SMILES for N-[2-(2,5-dimethylphenyl)sulfanylethyl]-2,2,2-trifluoroethanamine is Cc1ccc(C)c(SCCNCC(F)(F)F)c1.
What is the InChIKey of N-[2-(2,5-dimethylphenyl)sulfanylethyl]-2,2,2-trifluoroethanamine?
The InChIKey is WPCWYDVTWINCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NS/c1-9-3-4-10(2)11(7-9)17-6-5-16-8-12(13,14)15/h3-4,7,16H,5-6,8H2,1-2H3.
What are the key properties of N-[2-(2,5-dimethylphenyl)sulfanylethyl]-2,2,2-trifluoroethanamine?
N-[2-(2,5-dimethylphenyl)sulfanylethyl]-2,2,2-trifluoroethanamine has a molecular weight of 263.33 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,5-dimethylphenyl)sulfanylethyl]-2,2,2-trifluoroethanamine is sourced from PubChem (CID 62584860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).