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

C12H16F3NOS — CID 54962134

IUPAC3-methyl-4-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline
SMILESCc1cc(N)ccc1SCCCOCC(F)(F)F
InChIInChI=1S/C12H16F3NOS/c1-9-7-10(16)3-4-11(9)18-6-2-5-17-8-12(13,14)15/h3-4,7H,2,5-6,8,16H2,1H3
InChIKeyKGNUIZOCMCOFAH-UHFFFAOYSA-N
MW279.33 g/mol
LogP3.64
Rot. Bonds6

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

3-methyl-4-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline (PubChem CID 54962134) has the molecular formula C12H16F3NOS and a molecular weight of 279.33 g/mol. Its IUPAC name is 3-methyl-4-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline.

Molecular Properties

Compound Name3-methyl-4-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline
PubChem CID54962134
Molecular FormulaC12H16F3NOS
Molecular Weight279.33 g/mol
Exact Mass279.09
IUPAC Name3-methyl-4-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline
SMILESCc1cc(N)ccc1SCCCOCC(F)(F)F
InChIInChI=1S/C12H16F3NOS/c1-9-7-10(16)3-4-11(9)18-6-2-5-17-8-12(13,14)15/h3-4,7H,2,5-6,8,16H2,1H3
InChIKeyKGNUIZOCMCOFAH-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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline?
The IUPAC name of 3-methyl-4-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline (CID 54962134) is 3-methyl-4-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline.
What is the SMILES notation for 3-methyl-4-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline?
The canonical SMILES for 3-methyl-4-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline is Cc1cc(N)ccc1SCCCOCC(F)(F)F.
What is the InChIKey of 3-methyl-4-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline?
The InChIKey is KGNUIZOCMCOFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NOS/c1-9-7-10(16)3-4-11(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 3-methyl-4-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline?
3-methyl-4-[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 3-methyl-4-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline is sourced from PubChem (CID 54962134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).