2-(2-propan-2-yloxyethylsulfanyl)-5-(trifluoromethyl)aniline

C12H16F3NOS — CID 54957753

IUPAC2-(2-propan-2-yloxyethylsulfanyl)-5-(trifluoromethyl)aniline
SMILESCC(C)OCCSc1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C12H16F3NOS/c1-8(2)17-5-6-18-11-4-3-9(7-10(11)16)12(13,14)15/h3-4,7-8H,5-6,16H2,1-2H3
InChIKeyYJWADAAKTYNZMR-UHFFFAOYSA-N
MW279.33 g/mol
LogP3.80
Rot. Bonds5

About 2-(2-propan-2-yloxyethylsulfanyl)-5-(trifluoromethyl)aniline

2-(2-propan-2-yloxyethylsulfanyl)-5-(trifluoromethyl)aniline (PubChem CID 54957753) has the molecular formula C12H16F3NOS and a molecular weight of 279.33 g/mol. Its IUPAC name is 2-(2-propan-2-yloxyethylsulfanyl)-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-(2-propan-2-yloxyethylsulfanyl)-5-(trifluoromethyl)aniline
PubChem CID54957753
Molecular FormulaC12H16F3NOS
Molecular Weight279.33 g/mol
Exact Mass279.09
IUPAC Name2-(2-propan-2-yloxyethylsulfanyl)-5-(trifluoromethyl)aniline
SMILESCC(C)OCCSc1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C12H16F3NOS/c1-8(2)17-5-6-18-11-4-3-9(7-10(11)16)12(13,14)15/h3-4,7-8H,5-6,16H2,1-2H3
InChIKeyYJWADAAKTYNZMR-UHFFFAOYSA-N
XLogP3.80
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.33
LogP ≤ 53.80
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 2-(2-propan-2-yloxyethylsulfanyl)-5-(trifluoromethyl)aniline?
The IUPAC name of 2-(2-propan-2-yloxyethylsulfanyl)-5-(trifluoromethyl)aniline (CID 54957753) is 2-(2-propan-2-yloxyethylsulfanyl)-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-(2-propan-2-yloxyethylsulfanyl)-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-(2-propan-2-yloxyethylsulfanyl)-5-(trifluoromethyl)aniline is CC(C)OCCSc1ccc(C(F)(F)F)cc1N.
What is the InChIKey of 2-(2-propan-2-yloxyethylsulfanyl)-5-(trifluoromethyl)aniline?
The InChIKey is YJWADAAKTYNZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NOS/c1-8(2)17-5-6-18-11-4-3-9(7-10(11)16)12(13,14)15/h3-4,7-8H,5-6,16H2,1-2H3.
What are the key properties of 2-(2-propan-2-yloxyethylsulfanyl)-5-(trifluoromethyl)aniline?
2-(2-propan-2-yloxyethylsulfanyl)-5-(trifluoromethyl)aniline has a molecular weight of 279.33 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-propan-2-yloxyethylsulfanyl)-5-(trifluoromethyl)aniline is sourced from PubChem (CID 54957753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).