2-fluoro-N-(hexylsulfanylmethyl)-4-(trifluoromethyl)aniline

C14H19F4NS — CID 129162276

IUPAC2-fluoro-N-(hexylsulfanylmethyl)-4-(trifluoromethyl)aniline
SMILESCCCCCCSCNc1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C14H19F4NS/c1-2-3-4-5-8-20-10-19-13-7-6-11(9-12(13)15)14(16,17)18/h6-7,9,19H,2-5,8,10H2,1H3
InChIKeyHJKJUQXTJAUZAY-UHFFFAOYSA-N
MW309.37 g/mol
LogP5.53
Rot. Bonds8

About 2-fluoro-N-(hexylsulfanylmethyl)-4-(trifluoromethyl)aniline

2-fluoro-N-(hexylsulfanylmethyl)-4-(trifluoromethyl)aniline (PubChem CID 129162276) has the molecular formula C14H19F4NS and a molecular weight of 309.37 g/mol. Its IUPAC name is 2-fluoro-N-(hexylsulfanylmethyl)-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-fluoro-N-(hexylsulfanylmethyl)-4-(trifluoromethyl)aniline
PubChem CID129162276
Molecular FormulaC14H19F4NS
Molecular Weight309.37 g/mol
Exact Mass309.12
IUPAC Name2-fluoro-N-(hexylsulfanylmethyl)-4-(trifluoromethyl)aniline
SMILESCCCCCCSCNc1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C14H19F4NS/c1-2-3-4-5-8-20-10-19-13-7-6-11(9-12(13)15)14(16,17)18/h6-7,9,19H,2-5,8,10H2,1H3
InChIKeyHJKJUQXTJAUZAY-UHFFFAOYSA-N
XLogP5.53
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.37
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(hexylsulfanylmethyl)-4-(trifluoromethyl)aniline?
The IUPAC name of 2-fluoro-N-(hexylsulfanylmethyl)-4-(trifluoromethyl)aniline (CID 129162276) is 2-fluoro-N-(hexylsulfanylmethyl)-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2-fluoro-N-(hexylsulfanylmethyl)-4-(trifluoromethyl)aniline?
The canonical SMILES for 2-fluoro-N-(hexylsulfanylmethyl)-4-(trifluoromethyl)aniline is CCCCCCSCNc1ccc(C(F)(F)F)cc1F.
What is the InChIKey of 2-fluoro-N-(hexylsulfanylmethyl)-4-(trifluoromethyl)aniline?
The InChIKey is HJKJUQXTJAUZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F4NS/c1-2-3-4-5-8-20-10-19-13-7-6-11(9-12(13)15)14(16,17)18/h6-7,9,19H,2-5,8,10H2,1H3.
What are the key properties of 2-fluoro-N-(hexylsulfanylmethyl)-4-(trifluoromethyl)aniline?
2-fluoro-N-(hexylsulfanylmethyl)-4-(trifluoromethyl)aniline has a molecular weight of 309.37 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(hexylsulfanylmethyl)-4-(trifluoromethyl)aniline is sourced from PubChem (CID 129162276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).