2-(2,2,2-trifluoroethylsulfinyl)-5-(trifluoromethyl)aniline

C9H7F6NOS — CID 81176557

IUPAC2-(2,2,2-trifluoroethylsulfinyl)-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)ccc1S(=O)CC(F)(F)F
InChIInChI=1S/C9H7F6NOS/c10-8(11,12)4-18(17)7-2-1-5(3-6(7)16)9(13,14)15/h1-3H,4,16H2
InChIKeyYNWHWCGWGBABAV-UHFFFAOYSA-N
MW291.22 g/mol
LogP2.96
Rot. Bonds2

About 2-(2,2,2-trifluoroethylsulfinyl)-5-(trifluoromethyl)aniline

2-(2,2,2-trifluoroethylsulfinyl)-5-(trifluoromethyl)aniline (PubChem CID 81176557) has the molecular formula C9H7F6NOS and a molecular weight of 291.22 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroethylsulfinyl)-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-(2,2,2-trifluoroethylsulfinyl)-5-(trifluoromethyl)aniline
PubChem CID81176557
Molecular FormulaC9H7F6NOS
Molecular Weight291.22 g/mol
Exact Mass291.02
IUPAC Name2-(2,2,2-trifluoroethylsulfinyl)-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)ccc1S(=O)CC(F)(F)F
InChIInChI=1S/C9H7F6NOS/c10-8(11,12)4-18(17)7-2-1-5(3-6(7)16)9(13,14)15/h1-3H,4,16H2
InChIKeyYNWHWCGWGBABAV-UHFFFAOYSA-N
XLogP2.96
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.22
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfinyl)aniline
CID 81176043
2-hexylsulfinyl-5-(trifluoromethyl)aniline
CID 81175172
2-(2-ethylsulfonylethylsulfinyl)-5-(trifluoromethyl)aniline
CID 81175916
6-[2-amino-4-(trifluoromethyl)phenyl]sulfinylhexan-1-ol
CID 107707391
2-[2-amino-4-(trifluoromethyl)phenyl]sulfinyl-N-methylacetamide
CID 81175290
2-(2-ethoxyethylsulfinyl)-5-(trifluoromethyl)aniline
CID 81174929
2-[(3-fluorophenyl)methylsulfinyl]-5-(trifluoromethyl)aniline
CID 81174824
2-[(2-bromophenyl)methylsulfinyl]-5-(trifluoromethyl)aniline
CID 81175445
2-(1,3-thiazol-5-ylmethylsulfinyl)-5-(trifluoromethyl)aniline
CID 112645623
2-[2-amino-4-(trifluoromethyl)phenyl]sulfinyl-N-cyclopropylacetamide
CID 81174688
2-[2-amino-4-(trifluoromethyl)phenyl]sulfinyl-N-cyclopropyl-N-methylacetamide
CID 81176174
2-[(3-chloro-4-pyridinyl)methylsulfinyl]-5-(trifluoromethyl)aniline
CID 81174820

Frequently Asked Questions

What is the IUPAC name of 2-(2,2,2-trifluoroethylsulfinyl)-5-(trifluoromethyl)aniline?
The IUPAC name of 2-(2,2,2-trifluoroethylsulfinyl)-5-(trifluoromethyl)aniline (CID 81176557) is 2-(2,2,2-trifluoroethylsulfinyl)-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-(2,2,2-trifluoroethylsulfinyl)-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-(2,2,2-trifluoroethylsulfinyl)-5-(trifluoromethyl)aniline is Nc1cc(C(F)(F)F)ccc1S(=O)CC(F)(F)F.
What is the InChIKey of 2-(2,2,2-trifluoroethylsulfinyl)-5-(trifluoromethyl)aniline?
The InChIKey is YNWHWCGWGBABAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F6NOS/c10-8(11,12)4-18(17)7-2-1-5(3-6(7)16)9(13,14)15/h1-3H,4,16H2.
What are the key properties of 2-(2,2,2-trifluoroethylsulfinyl)-5-(trifluoromethyl)aniline?
2-(2,2,2-trifluoroethylsulfinyl)-5-(trifluoromethyl)aniline has a molecular weight of 291.22 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trifluoroethylsulfinyl)-5-(trifluoromethyl)aniline is sourced from PubChem (CID 81176557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).