4-(2-methoxyethylsulfanyl)-2-(trifluoromethyl)aniline

C10H12F3NOS — CID 43445993

IUPAC4-(2-methoxyethylsulfanyl)-2-(trifluoromethyl)aniline
SMILESCOCCSc1ccc(N)c(C(F)(F)F)c1
InChIInChI=1S/C10H12F3NOS/c1-15-4-5-16-7-2-3-9(14)8(6-7)10(11,12)13/h2-3,6H,4-5,14H2,1H3
InChIKeyLWXGJTHMNWMYAB-UHFFFAOYSA-N
MW251.27 g/mol
LogP3.03
Rot. Bonds4

About 4-(2-methoxyethylsulfanyl)-2-(trifluoromethyl)aniline

4-(2-methoxyethylsulfanyl)-2-(trifluoromethyl)aniline (PubChem CID 43445993) has the molecular formula C10H12F3NOS and a molecular weight of 251.27 g/mol. Its IUPAC name is 4-(2-methoxyethylsulfanyl)-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-(2-methoxyethylsulfanyl)-2-(trifluoromethyl)aniline
PubChem CID43445993
Molecular FormulaC10H12F3NOS
Molecular Weight251.27 g/mol
Exact Mass251.06
IUPAC Name4-(2-methoxyethylsulfanyl)-2-(trifluoromethyl)aniline
SMILESCOCCSc1ccc(N)c(C(F)(F)F)c1
InChIInChI=1S/C10H12F3NOS/c1-15-4-5-16-7-2-3-9(14)8(6-7)10(11,12)13/h2-3,6H,4-5,14H2,1H3
InChIKeyLWXGJTHMNWMYAB-UHFFFAOYSA-N
XLogP3.03
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 ≤ 53.03
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-(2-methoxyethylsulfanyl)-2-(trifluoromethyl)aniline?
The IUPAC name of 4-(2-methoxyethylsulfanyl)-2-(trifluoromethyl)aniline (CID 43445993) is 4-(2-methoxyethylsulfanyl)-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-(2-methoxyethylsulfanyl)-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-(2-methoxyethylsulfanyl)-2-(trifluoromethyl)aniline is COCCSc1ccc(N)c(C(F)(F)F)c1.
What is the InChIKey of 4-(2-methoxyethylsulfanyl)-2-(trifluoromethyl)aniline?
The InChIKey is LWXGJTHMNWMYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NOS/c1-15-4-5-16-7-2-3-9(14)8(6-7)10(11,12)13/h2-3,6H,4-5,14H2,1H3.
What are the key properties of 4-(2-methoxyethylsulfanyl)-2-(trifluoromethyl)aniline?
4-(2-methoxyethylsulfanyl)-2-(trifluoromethyl)aniline has a molecular weight of 251.27 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethylsulfanyl)-2-(trifluoromethyl)aniline is sourced from PubChem (CID 43445993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).