5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)aniline

C10H9F6NO2S — CID 81175070

IUPAC5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)aniline
SMILESNc1cc(C(F)(F)F)ccc1S(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C10H9F6NO2S/c11-9(12,13)3-4-20(18,19)8-2-1-6(5-7(8)17)10(14,15)16/h1-2,5H,3-4,17H2
InChIKeyCVPVKBSBLJCNDX-UHFFFAOYSA-N
MW321.24 g/mol
LogP3.01
Rot. Bonds3

About 5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)aniline

5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)aniline (PubChem CID 81175070) has the molecular formula C10H9F6NO2S and a molecular weight of 321.24 g/mol. Its IUPAC name is 5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)aniline.

Molecular Properties

Compound Name5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)aniline
PubChem CID81175070
Molecular FormulaC10H9F6NO2S
Molecular Weight321.24 g/mol
Exact Mass321.03
IUPAC Name5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)aniline
SMILESNc1cc(C(F)(F)F)ccc1S(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C10H9F6NO2S/c11-9(12,13)3-4-20(18,19)8-2-1-6(5-7(8)17)10(14,15)16/h1-2,5H,3-4,17H2
InChIKeyCVPVKBSBLJCNDX-UHFFFAOYSA-N
XLogP3.01
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.24
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]-5-(trifluoromethyl)aniline
CID 115943806
2-[3-(dimethylamino)propylsulfonyl]-5-(trifluoromethyl)aniline
CID 114526886
2-(2-butoxyethylsulfonyl)-5-(trifluoromethyl)aniline
CID 81175071
2-(ethoxymethylsulfonyl)-5-(trifluoromethyl)aniline
CID 81176313
2-(2-pyrazol-1-ylethylsulfonyl)-5-(trifluoromethyl)aniline
CID 81176183
2-(difluoromethylsulfonyl)-5-(trifluoromethyl)aniline
CID 81176179
4-chloro-2-(3,3,3-trifluoropropylsulfonyl)aniline
CID 81180863
2-[2-fluoro-4-(trifluoromethyl)phenyl]sulfonylethanesulfonamide
CID 107303968
2-[2-amino-4-(trifluoromethyl)phenyl]sulfonyl-N-ethylacetamide
CID 81174568
4-methoxy-2-(3,3,3-trifluoropropylsulfonyl)aniline
CID 81206904
2-[(3-bromothiophen-2-yl)methylsulfonyl]-5-(trifluoromethyl)aniline
CID 81176184
5-methyl-2-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline
CID 81191592

Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)aniline?
The IUPAC name of 5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)aniline (CID 81175070) is 5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)aniline.
What is the SMILES notation for 5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)aniline?
The canonical SMILES for 5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)aniline is Nc1cc(C(F)(F)F)ccc1S(=O)(=O)CCC(F)(F)F.
What is the InChIKey of 5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)aniline?
The InChIKey is CVPVKBSBLJCNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F6NO2S/c11-9(12,13)3-4-20(18,19)8-2-1-6(5-7(8)17)10(14,15)16/h1-2,5H,3-4,17H2.
What are the key properties of 5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)aniline?
5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)aniline has a molecular weight of 321.24 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfonyl)aniline is sourced from PubChem (CID 81175070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).