4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)aniline

C10H12F3NO2S — CID 43453365

IUPAC4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)aniline
SMILESCCS(=O)(=O)c1ccc(NCC(F)(F)F)cc1
InChIInChI=1S/C10H12F3NO2S/c1-2-17(15,16)9-5-3-8(4-6-9)14-7-10(11,12)13/h3-6,14H,2,7H2,1H3
InChIKeyIKBDXDMMPQGBHN-UHFFFAOYSA-N
MW267.27 g/mol
LogP2.45
Rot. Bonds4

About 4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)aniline

4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)aniline (PubChem CID 43453365) has the molecular formula C10H12F3NO2S and a molecular weight of 267.27 g/mol. Its IUPAC name is 4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)aniline.

Molecular Properties

Compound Name4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)aniline
PubChem CID43453365
Molecular FormulaC10H12F3NO2S
Molecular Weight267.27 g/mol
Exact Mass267.05
IUPAC Name4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)aniline
SMILESCCS(=O)(=O)c1ccc(NCC(F)(F)F)cc1
InChIInChI=1S/C10H12F3NO2S/c1-2-17(15,16)9-5-3-8(4-6-9)14-7-10(11,12)13/h3-6,14H,2,7H2,1H3
InChIKeyIKBDXDMMPQGBHN-UHFFFAOYSA-N
XLogP2.45
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.27
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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4-(difluoromethylsulfonyl)-N-(2,2,2-trifluoroethyl)aniline
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CID 102846503
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CID 65029662
4-ethylsulfonyl-N-(2-methylpropyl)aniline
CID 43453340
4-ethylsulfonyl-N-[(4-fluorophenyl)methyl]aniline
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6-(4-ethylsulfonylanilino)hexan-1-ol
CID 103867994
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Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)aniline?
The IUPAC name of 4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)aniline (CID 43453365) is 4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)aniline.
What is the SMILES notation for 4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)aniline?
The canonical SMILES for 4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)aniline is CCS(=O)(=O)c1ccc(NCC(F)(F)F)cc1.
What is the InChIKey of 4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)aniline?
The InChIKey is IKBDXDMMPQGBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO2S/c1-2-17(15,16)9-5-3-8(4-6-9)14-7-10(11,12)13/h3-6,14H,2,7H2,1H3.
What are the key properties of 4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)aniline?
4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)aniline has a molecular weight of 267.27 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)aniline is sourced from PubChem (CID 43453365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).