2-methyl-6-[2-(trifluoromethoxy)ethylsulfanyl]aniline

C10H12F3NOS — CID 79146826

IUPAC2-methyl-6-[2-(trifluoromethoxy)ethylsulfanyl]aniline
SMILESCc1cccc(SCCOC(F)(F)F)c1N
InChIInChI=1S/C10H12F3NOS/c1-7-3-2-4-8(9(7)14)16-6-5-15-10(11,12)13/h2-4H,5-6,14H2,1H3
InChIKeyYCKGHXGEEYMFRK-UHFFFAOYSA-N
MW251.27 g/mol
LogP3.21
Rot. Bonds4

About 2-methyl-6-[2-(trifluoromethoxy)ethylsulfanyl]aniline

2-methyl-6-[2-(trifluoromethoxy)ethylsulfanyl]aniline (PubChem CID 79146826) has the molecular formula C10H12F3NOS and a molecular weight of 251.27 g/mol. Its IUPAC name is 2-methyl-6-[2-(trifluoromethoxy)ethylsulfanyl]aniline.

Molecular Properties

Compound Name2-methyl-6-[2-(trifluoromethoxy)ethylsulfanyl]aniline
PubChem CID79146826
Molecular FormulaC10H12F3NOS
Molecular Weight251.27 g/mol
Exact Mass251.06
IUPAC Name2-methyl-6-[2-(trifluoromethoxy)ethylsulfanyl]aniline
SMILESCc1cccc(SCCOC(F)(F)F)c1N
InChIInChI=1S/C10H12F3NOS/c1-7-3-2-4-8(9(7)14)16-6-5-15-10(11,12)13/h2-4H,5-6,14H2,1H3
InChIKeyYCKGHXGEEYMFRK-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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Related Compounds

CID 43188415
CID 43188415
CID 13070055
CID 13070055
CID 13070048
CID 13070048
CID 13070049
CID 13070049
CID 20072306
CID 20072306
CID 20332870
CID 20332870
CID 20531429
CID 20531429
CID 22660300
CID 22660300
CID 28412723
CID 28412723
CID 57659083
CID 57659083
CID 57659091
CID 57659091
CID 68975112
CID 68975112

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[2-(trifluoromethoxy)ethylsulfanyl]aniline?
The IUPAC name of 2-methyl-6-[2-(trifluoromethoxy)ethylsulfanyl]aniline (CID 79146826) is 2-methyl-6-[2-(trifluoromethoxy)ethylsulfanyl]aniline.
What is the SMILES notation for 2-methyl-6-[2-(trifluoromethoxy)ethylsulfanyl]aniline?
The canonical SMILES for 2-methyl-6-[2-(trifluoromethoxy)ethylsulfanyl]aniline is Cc1cccc(SCCOC(F)(F)F)c1N.
What is the InChIKey of 2-methyl-6-[2-(trifluoromethoxy)ethylsulfanyl]aniline?
The InChIKey is YCKGHXGEEYMFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NOS/c1-7-3-2-4-8(9(7)14)16-6-5-15-10(11,12)13/h2-4H,5-6,14H2,1H3.
What are the key properties of 2-methyl-6-[2-(trifluoromethoxy)ethylsulfanyl]aniline?
2-methyl-6-[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 2-methyl-6-[2-(trifluoromethoxy)ethylsulfanyl]aniline is sourced from PubChem (CID 79146826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).