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

C10H12F3NO3S — CID 81188597

IUPAC2-methyl-6-[2-(trifluoromethoxy)ethylsulfonyl]aniline
SMILESCc1cccc(S(=O)(=O)CCOC(F)(F)F)c1N
InChIInChI=1S/C10H12F3NO3S/c1-7-3-2-4-8(9(7)14)18(15,16)6-5-17-10(11,12)13/h2-4H,5-6,14H2,1H3
InChIKeyGIJKCIPGRTYNNS-UHFFFAOYSA-N
MW283.27 g/mol
LogP1.89
Rot. Bonds4

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

2-methyl-6-[2-(trifluoromethoxy)ethylsulfonyl]aniline (PubChem CID 81188597) has the molecular formula C10H12F3NO3S and a molecular weight of 283.27 g/mol. Its IUPAC name is 2-methyl-6-[2-(trifluoromethoxy)ethylsulfonyl]aniline.

Molecular Properties

Compound Name2-methyl-6-[2-(trifluoromethoxy)ethylsulfonyl]aniline
PubChem CID81188597
Molecular FormulaC10H12F3NO3S
Molecular Weight283.27 g/mol
Exact Mass283.05
IUPAC Name2-methyl-6-[2-(trifluoromethoxy)ethylsulfonyl]aniline
SMILESCc1cccc(S(=O)(=O)CCOC(F)(F)F)c1N
InChIInChI=1S/C10H12F3NO3S/c1-7-3-2-4-8(9(7)14)18(15,16)6-5-17-10(11,12)13/h2-4H,5-6,14H2,1H3
InChIKeyGIJKCIPGRTYNNS-UHFFFAOYSA-N
XLogP1.89
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.27
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[2-(trifluoromethoxy)ethylsulfonyl]aniline?
The IUPAC name of 2-methyl-6-[2-(trifluoromethoxy)ethylsulfonyl]aniline (CID 81188597) is 2-methyl-6-[2-(trifluoromethoxy)ethylsulfonyl]aniline.
What is the SMILES notation for 2-methyl-6-[2-(trifluoromethoxy)ethylsulfonyl]aniline?
The canonical SMILES for 2-methyl-6-[2-(trifluoromethoxy)ethylsulfonyl]aniline is Cc1cccc(S(=O)(=O)CCOC(F)(F)F)c1N.
What is the InChIKey of 2-methyl-6-[2-(trifluoromethoxy)ethylsulfonyl]aniline?
The InChIKey is GIJKCIPGRTYNNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO3S/c1-7-3-2-4-8(9(7)14)18(15,16)6-5-17-10(11,12)13/h2-4H,5-6,14H2,1H3.
What are the key properties of 2-methyl-6-[2-(trifluoromethoxy)ethylsulfonyl]aniline?
2-methyl-6-[2-(trifluoromethoxy)ethylsulfonyl]aniline has a molecular weight of 283.27 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[2-(trifluoromethoxy)ethylsulfonyl]aniline is sourced from PubChem (CID 81188597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).