4-methyl-2-[2-(trifluoromethoxy)ethylsulfanyl]aniline

C10H12F3NOS — CID 79142303

IUPAC4-methyl-2-[2-(trifluoromethoxy)ethylsulfanyl]aniline
SMILESCc1ccc(N)c(SCCOC(F)(F)F)c1
InChIInChI=1S/C10H12F3NOS/c1-7-2-3-8(14)9(6-7)16-5-4-15-10(11,12)13/h2-3,6H,4-5,14H2,1H3
InChIKeySQQBNSRNCBMVJK-UHFFFAOYSA-N
MW251.27 g/mol
LogP3.21
Rot. Bonds4

About 4-methyl-2-[2-(trifluoromethoxy)ethylsulfanyl]aniline

4-methyl-2-[2-(trifluoromethoxy)ethylsulfanyl]aniline (PubChem CID 79142303) has the molecular formula C10H12F3NOS and a molecular weight of 251.27 g/mol. Its IUPAC name is 4-methyl-2-[2-(trifluoromethoxy)ethylsulfanyl]aniline.

Molecular Properties

Compound Name4-methyl-2-[2-(trifluoromethoxy)ethylsulfanyl]aniline
PubChem CID79142303
Molecular FormulaC10H12F3NOS
Molecular Weight251.27 g/mol
Exact Mass251.06
IUPAC Name4-methyl-2-[2-(trifluoromethoxy)ethylsulfanyl]aniline
SMILESCc1ccc(N)c(SCCOC(F)(F)F)c1
InChIInChI=1S/C10H12F3NOS/c1-7-2-3-8(14)9(6-7)16-5-4-15-10(11,12)13/h2-3,6H,4-5,14H2,1H3
InChIKeySQQBNSRNCBMVJK-UHFFFAOYSA-N
XLogP3.21
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.27
LogP ≤ 53.21
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 4-methyl-2-[2-(trifluoromethoxy)ethylsulfanyl]aniline?
The IUPAC name of 4-methyl-2-[2-(trifluoromethoxy)ethylsulfanyl]aniline (CID 79142303) is 4-methyl-2-[2-(trifluoromethoxy)ethylsulfanyl]aniline.
What is the SMILES notation for 4-methyl-2-[2-(trifluoromethoxy)ethylsulfanyl]aniline?
The canonical SMILES for 4-methyl-2-[2-(trifluoromethoxy)ethylsulfanyl]aniline is Cc1ccc(N)c(SCCOC(F)(F)F)c1.
What is the InChIKey of 4-methyl-2-[2-(trifluoromethoxy)ethylsulfanyl]aniline?
The InChIKey is SQQBNSRNCBMVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NOS/c1-7-2-3-8(14)9(6-7)16-5-4-15-10(11,12)13/h2-3,6H,4-5,14H2,1H3.
What are the key properties of 4-methyl-2-[2-(trifluoromethoxy)ethylsulfanyl]aniline?
4-methyl-2-[2-(trifluoromethoxy)ethylsulfanyl]aniline has a molecular weight of 251.27 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[2-(trifluoromethoxy)ethylsulfanyl]aniline is sourced from PubChem (CID 79142303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).