[4-decoxy-2-(trifluoromethyl)phenyl]-(trifluoromethylsulfonyl)azanide

C18H24F6NO3S- — CID 168826389

IUPAC[4-decoxy-2-(trifluoromethyl)phenyl]-(trifluoromethylsulfonyl)azanide
SMILESCCCCCCCCCCOc1ccc([N-]S(=O)(=O)C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C18H24F6NO3S/c1-2-3-4-5-6-7-8-9-12-28-14-10-11-16(15(13-14)17(19,20)21)25-29(26,27)18(22,23)24/h10-11,13H,2-9,12H2,1H3/q-1
InChIKeyZATDRQGWDRXOEI-UHFFFAOYSA-N
MW448.45 g/mol
LogP7.08
Rot. Bonds12

About [4-decoxy-2-(trifluoromethyl)phenyl]-(trifluoromethylsulfonyl)azanide

[4-decoxy-2-(trifluoromethyl)phenyl]-(trifluoromethylsulfonyl)azanide (PubChem CID 168826389) has the molecular formula C18H24F6NO3S- and a molecular weight of 448.45 g/mol. Its IUPAC name is [4-decoxy-2-(trifluoromethyl)phenyl]-(trifluoromethylsulfonyl)azanide.

Molecular Properties

Compound Name[4-decoxy-2-(trifluoromethyl)phenyl]-(trifluoromethylsulfonyl)azanide
PubChem CID168826389
Molecular FormulaC18H24F6NO3S-
Molecular Weight448.45 g/mol
Exact Mass448.14
IUPAC Name[4-decoxy-2-(trifluoromethyl)phenyl]-(trifluoromethylsulfonyl)azanide
SMILESCCCCCCCCCCOc1ccc([N-]S(=O)(=O)C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C18H24F6NO3S/c1-2-3-4-5-6-7-8-9-12-28-14-10-11-16(15(13-14)17(19,20)21)25-29(26,27)18(22,23)24/h10-11,13H,2-9,12H2,1H3/q-1
InChIKeyZATDRQGWDRXOEI-UHFFFAOYSA-N
XLogP7.08
TPSA57.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.45
LogP ≤ 57.08
H-Bond Donors ≤ 50
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 [4-decoxy-2-(trifluoromethyl)phenyl]-(trifluoromethylsulfonyl)azanide?
The IUPAC name of [4-decoxy-2-(trifluoromethyl)phenyl]-(trifluoromethylsulfonyl)azanide (CID 168826389) is [4-decoxy-2-(trifluoromethyl)phenyl]-(trifluoromethylsulfonyl)azanide.
What is the SMILES notation for [4-decoxy-2-(trifluoromethyl)phenyl]-(trifluoromethylsulfonyl)azanide?
The canonical SMILES for [4-decoxy-2-(trifluoromethyl)phenyl]-(trifluoromethylsulfonyl)azanide is CCCCCCCCCCOc1ccc([N-]S(=O)(=O)C(F)(F)F)c(C(F)(F)F)c1.
What is the InChIKey of [4-decoxy-2-(trifluoromethyl)phenyl]-(trifluoromethylsulfonyl)azanide?
The InChIKey is ZATDRQGWDRXOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F6NO3S/c1-2-3-4-5-6-7-8-9-12-28-14-10-11-16(15(13-14)17(19,20)21)25-29(26,27)18(22,23)24/h10-11,13H,2-9,12H2,1H3/q-1.
What are the key properties of [4-decoxy-2-(trifluoromethyl)phenyl]-(trifluoromethylsulfonyl)azanide?
[4-decoxy-2-(trifluoromethyl)phenyl]-(trifluoromethylsulfonyl)azanide has a molecular weight of 448.45 g/mol, XLogP of 7.08, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-decoxy-2-(trifluoromethyl)phenyl]-(trifluoromethylsulfonyl)azanide is sourced from PubChem (CID 168826389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).