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

C11H12F5NS — CID 63967239

IUPAC2,3,4,5,6-pentafluoro-N-(2-methyl-3-methylsulfanylpropyl)aniline
SMILESCSCC(C)CNc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C11H12F5NS/c1-5(4-18-2)3-17-11-9(15)7(13)6(12)8(14)10(11)16/h5,17H,3-4H2,1-2H3
InChIKeyLSXYRBVMAYAODG-UHFFFAOYSA-N
MW285.28 g/mol
LogP3.79
Rot. Bonds5

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

2,3,4,5,6-pentafluoro-N-(2-methyl-3-methylsulfanylpropyl)aniline (PubChem CID 63967239) has the molecular formula C11H12F5NS and a molecular weight of 285.28 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluoro-N-(2-methyl-3-methylsulfanylpropyl)aniline.

Molecular Properties

Compound Name2,3,4,5,6-pentafluoro-N-(2-methyl-3-methylsulfanylpropyl)aniline
PubChem CID63967239
Molecular FormulaC11H12F5NS
Molecular Weight285.28 g/mol
Exact Mass285.06
IUPAC Name2,3,4,5,6-pentafluoro-N-(2-methyl-3-methylsulfanylpropyl)aniline
SMILESCSCC(C)CNc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C11H12F5NS/c1-5(4-18-2)3-17-11-9(15)7(13)6(12)8(14)10(11)16/h5,17H,3-4H2,1-2H3
InChIKeyLSXYRBVMAYAODG-UHFFFAOYSA-N
XLogP3.79
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentafluoro-N-(2-methyl-3-methylsulfanylpropyl)aniline?
The IUPAC name of 2,3,4,5,6-pentafluoro-N-(2-methyl-3-methylsulfanylpropyl)aniline (CID 63967239) is 2,3,4,5,6-pentafluoro-N-(2-methyl-3-methylsulfanylpropyl)aniline.
What is the SMILES notation for 2,3,4,5,6-pentafluoro-N-(2-methyl-3-methylsulfanylpropyl)aniline?
The canonical SMILES for 2,3,4,5,6-pentafluoro-N-(2-methyl-3-methylsulfanylpropyl)aniline is CSCC(C)CNc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2,3,4,5,6-pentafluoro-N-(2-methyl-3-methylsulfanylpropyl)aniline?
The InChIKey is LSXYRBVMAYAODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F5NS/c1-5(4-18-2)3-17-11-9(15)7(13)6(12)8(14)10(11)16/h5,17H,3-4H2,1-2H3.
What are the key properties of 2,3,4,5,6-pentafluoro-N-(2-methyl-3-methylsulfanylpropyl)aniline?
2,3,4,5,6-pentafluoro-N-(2-methyl-3-methylsulfanylpropyl)aniline has a molecular weight of 285.28 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentafluoro-N-(2-methyl-3-methylsulfanylpropyl)aniline is sourced from PubChem (CID 63967239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).