2,3,4,5,6-pentafluoro-N-(2-propylsulfonylethyl)aniline

C11H12F5NO2S — CID 106724196

IUPAC2,3,4,5,6-pentafluoro-N-(2-propylsulfonylethyl)aniline
SMILESCCCS(=O)(=O)CCNc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C11H12F5NO2S/c1-2-4-20(18,19)5-3-17-11-9(15)7(13)6(12)8(14)10(11)16/h17H,2-5H2,1H3
InChIKeyPOOAEWYOXCUNQP-UHFFFAOYSA-N
MW317.28 g/mol
LogP2.62
Rot. Bonds6

About 2,3,4,5,6-pentafluoro-N-(2-propylsulfonylethyl)aniline

2,3,4,5,6-pentafluoro-N-(2-propylsulfonylethyl)aniline (PubChem CID 106724196) has the molecular formula C11H12F5NO2S and a molecular weight of 317.28 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluoro-N-(2-propylsulfonylethyl)aniline.

Molecular Properties

Compound Name2,3,4,5,6-pentafluoro-N-(2-propylsulfonylethyl)aniline
PubChem CID106724196
Molecular FormulaC11H12F5NO2S
Molecular Weight317.28 g/mol
Exact Mass317.05
IUPAC Name2,3,4,5,6-pentafluoro-N-(2-propylsulfonylethyl)aniline
SMILESCCCS(=O)(=O)CCNc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C11H12F5NO2S/c1-2-4-20(18,19)5-3-17-11-9(15)7(13)6(12)8(14)10(11)16/h17H,2-5H2,1H3
InChIKeyPOOAEWYOXCUNQP-UHFFFAOYSA-N
XLogP2.62
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.28
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2,6-dibromo-N-(2-propylsulfonylethyl)aniline
CID 107599018
3-fluoro-5-methyl-N-(2-propylsulfonylethyl)aniline
CID 106723957
3,4-difluoro-N-(2-propylsulfonylethyl)aniline
CID 106723062
4-chloro-N-(2-propylsulfonylethyl)aniline
CID 106513312
1-propylsulfonylpropane
CID 11709
4-bromo-3,5-dimethyl-N-(2-propylsulfonylethyl)aniline
CID 107573637
4-butyl-N-(2-propylsulfonylethyl)aniline
CID 106723202
4-propan-2-yloxy-N-(2-propylsulfonylethyl)aniline
CID 106723145
1-methyl-N-(2-propylsulfonylethyl)pyrazol-4-amine
CID 106723988
difluoro-[2,3,5,6-tetrafluoro-4-(propylamino)phenyl]methanesulfonic acid
CID 167435003
N-[(4-fluorophenyl)methyl]-2-propylsulfonylethanamine
CID 106723077
6-methoxy-N-(2-propylsulfonylethyl)pyridin-3-amine
CID 106722892

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentafluoro-N-(2-propylsulfonylethyl)aniline?
The IUPAC name of 2,3,4,5,6-pentafluoro-N-(2-propylsulfonylethyl)aniline (CID 106724196) is 2,3,4,5,6-pentafluoro-N-(2-propylsulfonylethyl)aniline.
What is the SMILES notation for 2,3,4,5,6-pentafluoro-N-(2-propylsulfonylethyl)aniline?
The canonical SMILES for 2,3,4,5,6-pentafluoro-N-(2-propylsulfonylethyl)aniline is CCCS(=O)(=O)CCNc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2,3,4,5,6-pentafluoro-N-(2-propylsulfonylethyl)aniline?
The InChIKey is POOAEWYOXCUNQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F5NO2S/c1-2-4-20(18,19)5-3-17-11-9(15)7(13)6(12)8(14)10(11)16/h17H,2-5H2,1H3.
What are the key properties of 2,3,4,5,6-pentafluoro-N-(2-propylsulfonylethyl)aniline?
2,3,4,5,6-pentafluoro-N-(2-propylsulfonylethyl)aniline has a molecular weight of 317.28 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentafluoro-N-(2-propylsulfonylethyl)aniline is sourced from PubChem (CID 106724196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).