4-methyl-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline

C12H16F3NOS — CID 79143320

IUPAC4-methyl-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline
SMILESCc1ccc(N)c(SCCCOCC(F)(F)F)c1
InChIInChI=1S/C12H16F3NOS/c1-9-3-4-10(16)11(7-9)18-6-2-5-17-8-12(13,14)15/h3-4,7H,2,5-6,8,16H2,1H3
InChIKeyAKJUZTCLJXCIII-UHFFFAOYSA-N
MW279.33 g/mol
LogP3.64
Rot. Bonds6

About 4-methyl-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline

4-methyl-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline (PubChem CID 79143320) has the molecular formula C12H16F3NOS and a molecular weight of 279.33 g/mol. Its IUPAC name is 4-methyl-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline.

Molecular Properties

Compound Name4-methyl-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline
PubChem CID79143320
Molecular FormulaC12H16F3NOS
Molecular Weight279.33 g/mol
Exact Mass279.09
IUPAC Name4-methyl-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline
SMILESCc1ccc(N)c(SCCCOCC(F)(F)F)c1
InChIInChI=1S/C12H16F3NOS/c1-9-3-4-10(16)11(7-9)18-6-2-5-17-8-12(13,14)15/h3-4,7H,2,5-6,8,16H2,1H3
InChIKeyAKJUZTCLJXCIII-UHFFFAOYSA-N
XLogP3.64
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.33
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Benzenamine, 2-(ethylthio)-5-(trifluoromethyl)-
CID 20388476
5-Methyl-2-[(2,2,2-trifluoroethyl)sulfanyl]aniline
CID 43302790
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-methylsulfanylaniline
CID 9904645
3-methoxy-7-(trifluoromethyl)-2H-1,4-benzothiazine
CID 20072306
2-Propylsulfanyl-5-(trifluoromethyl)aniline
CID 20332859
2-Octylsulfanyl-5-(trifluoromethyl)aniline
CID 20332863
2-Heptylsulfanyl-5-(trifluoromethyl)aniline
CID 20332866
2-Butylsulfanyl-5-(trifluoromethyl)aniline
CID 20332869
2-Thiomethyl-4-trifluormethylaniline
CID 22660300
2-(2,4-Difluorophenyl)sulfanyl-4-(methylsulfanylmethyl)-1-(sulfinatoamino)benzene
CID 56999401
4-Methyl-2-[(trifluoromethyl)sulfanyl]aniline
CID 57659083
Benzenamine, 4-(1,1-dimethylethyl)-2-[(trifluoromethyl)thio]-
CID 57733587

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline?
The IUPAC name of 4-methyl-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline (CID 79143320) is 4-methyl-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline.
What is the SMILES notation for 4-methyl-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline?
The canonical SMILES for 4-methyl-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline is Cc1ccc(N)c(SCCCOCC(F)(F)F)c1.
What is the InChIKey of 4-methyl-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline?
The InChIKey is AKJUZTCLJXCIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NOS/c1-9-3-4-10(16)11(7-9)18-6-2-5-17-8-12(13,14)15/h3-4,7H,2,5-6,8,16H2,1H3.
What are the key properties of 4-methyl-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline?
4-methyl-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline has a molecular weight of 279.33 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline is sourced from PubChem (CID 79143320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).