2-fluoro-N-(3-methylsulfanylpropyl)-4-(trifluoromethylsulfanyl)aniline

C11H13F4NS2 — CID 71188207

IUPAC2-fluoro-N-(3-methylsulfanylpropyl)-4-(trifluoromethylsulfanyl)aniline
SMILESCSCCCNc1ccc(SC(F)(F)F)cc1F
InChIInChI=1S/C11H13F4NS2/c1-17-6-2-5-16-10-4-3-8(7-9(10)12)18-11(13,14)15/h3-4,7,16H,2,5-6H2,1H3
InChIKeyRWNVYAATTUIYBR-UHFFFAOYSA-N
MW299.36 g/mol
LogP4.60
Rot. Bonds6

About 2-fluoro-N-(3-methylsulfanylpropyl)-4-(trifluoromethylsulfanyl)aniline

2-fluoro-N-(3-methylsulfanylpropyl)-4-(trifluoromethylsulfanyl)aniline (PubChem CID 71188207) has the molecular formula C11H13F4NS2 and a molecular weight of 299.36 g/mol. Its IUPAC name is 2-fluoro-N-(3-methylsulfanylpropyl)-4-(trifluoromethylsulfanyl)aniline.

Molecular Properties

Compound Name2-fluoro-N-(3-methylsulfanylpropyl)-4-(trifluoromethylsulfanyl)aniline
PubChem CID71188207
Molecular FormulaC11H13F4NS2
Molecular Weight299.36 g/mol
Exact Mass299.04
IUPAC Name2-fluoro-N-(3-methylsulfanylpropyl)-4-(trifluoromethylsulfanyl)aniline
SMILESCSCCCNc1ccc(SC(F)(F)F)cc1F
InChIInChI=1S/C11H13F4NS2/c1-17-6-2-5-16-10-4-3-8(7-9(10)12)18-11(13,14)15/h3-4,7,16H,2,5-6H2,1H3
InChIKeyRWNVYAATTUIYBR-UHFFFAOYSA-N
XLogP4.60
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(3-methylsulfanylpropyl)-4-(trifluoromethylsulfanyl)aniline?
The IUPAC name of 2-fluoro-N-(3-methylsulfanylpropyl)-4-(trifluoromethylsulfanyl)aniline (CID 71188207) is 2-fluoro-N-(3-methylsulfanylpropyl)-4-(trifluoromethylsulfanyl)aniline.
What is the SMILES notation for 2-fluoro-N-(3-methylsulfanylpropyl)-4-(trifluoromethylsulfanyl)aniline?
The canonical SMILES for 2-fluoro-N-(3-methylsulfanylpropyl)-4-(trifluoromethylsulfanyl)aniline is CSCCCNc1ccc(SC(F)(F)F)cc1F.
What is the InChIKey of 2-fluoro-N-(3-methylsulfanylpropyl)-4-(trifluoromethylsulfanyl)aniline?
The InChIKey is RWNVYAATTUIYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F4NS2/c1-17-6-2-5-16-10-4-3-8(7-9(10)12)18-11(13,14)15/h3-4,7,16H,2,5-6H2,1H3.
What are the key properties of 2-fluoro-N-(3-methylsulfanylpropyl)-4-(trifluoromethylsulfanyl)aniline?
2-fluoro-N-(3-methylsulfanylpropyl)-4-(trifluoromethylsulfanyl)aniline has a molecular weight of 299.36 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(3-methylsulfanylpropyl)-4-(trifluoromethylsulfanyl)aniline is sourced from PubChem (CID 71188207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).