4-propan-2-ylsulfonyl-3-(trifluoromethyl)aniline

C10H12F3NO2S — CID 15166787

IUPAC4-propan-2-ylsulfonyl-3-(trifluoromethyl)aniline
SMILESCC(C)S(=O)(=O)c1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C10H12F3NO2S/c1-6(2)17(15,16)9-4-3-7(14)5-8(9)10(11,12)13/h3-6H,14H2,1-2H3
InChIKeyRUQIKXHEZFNGPF-UHFFFAOYSA-N
MW267.27 g/mol
LogP2.47
Rot. Bonds2

About 4-propan-2-ylsulfonyl-3-(trifluoromethyl)aniline

4-propan-2-ylsulfonyl-3-(trifluoromethyl)aniline (PubChem CID 15166787) has the molecular formula C10H12F3NO2S and a molecular weight of 267.27 g/mol. Its IUPAC name is 4-propan-2-ylsulfonyl-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-propan-2-ylsulfonyl-3-(trifluoromethyl)aniline
PubChem CID15166787
Molecular FormulaC10H12F3NO2S
Molecular Weight267.27 g/mol
Exact Mass267.05
IUPAC Name4-propan-2-ylsulfonyl-3-(trifluoromethyl)aniline
SMILESCC(C)S(=O)(=O)c1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C10H12F3NO2S/c1-6(2)17(15,16)9-4-3-7(14)5-8(9)10(11,12)13/h3-6H,14H2,1-2H3
InChIKeyRUQIKXHEZFNGPF-UHFFFAOYSA-N
XLogP2.47
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.27
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-ylsulfonyl-3-(trifluoromethyl)aniline?
The IUPAC name of 4-propan-2-ylsulfonyl-3-(trifluoromethyl)aniline (CID 15166787) is 4-propan-2-ylsulfonyl-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-propan-2-ylsulfonyl-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-propan-2-ylsulfonyl-3-(trifluoromethyl)aniline is CC(C)S(=O)(=O)c1ccc(N)cc1C(F)(F)F.
What is the InChIKey of 4-propan-2-ylsulfonyl-3-(trifluoromethyl)aniline?
The InChIKey is RUQIKXHEZFNGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO2S/c1-6(2)17(15,16)9-4-3-7(14)5-8(9)10(11,12)13/h3-6H,14H2,1-2H3.
What are the key properties of 4-propan-2-ylsulfonyl-3-(trifluoromethyl)aniline?
4-propan-2-ylsulfonyl-3-(trifluoromethyl)aniline has a molecular weight of 267.27 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-ylsulfonyl-3-(trifluoromethyl)aniline is sourced from PubChem (CID 15166787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).