2-isocyano-5-[3-(trifluoromethyl)phenoxy]thiophene

C12H6F3NOS — CID 58104551

IUPAC2-isocyano-5-[3-(trifluoromethyl)phenoxy]thiophene
SMILES[C-]#[N+]c1ccc(Oc2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C12H6F3NOS/c1-16-10-5-6-11(18-10)17-9-4-2-3-8(7-9)12(13,14)15/h2-7H
InChIKeyXBYXCLXYCDAOSG-UHFFFAOYSA-N
MW269.25 g/mol
LogP5.11
Rot. Bonds2

About 2-isocyano-5-[3-(trifluoromethyl)phenoxy]thiophene

2-isocyano-5-[3-(trifluoromethyl)phenoxy]thiophene (PubChem CID 58104551) has the molecular formula C12H6F3NOS and a molecular weight of 269.25 g/mol. Its IUPAC name is 2-isocyano-5-[3-(trifluoromethyl)phenoxy]thiophene.

Molecular Properties

Compound Name2-isocyano-5-[3-(trifluoromethyl)phenoxy]thiophene
PubChem CID58104551
Molecular FormulaC12H6F3NOS
Molecular Weight269.25 g/mol
Exact Mass269.01
IUPAC Name2-isocyano-5-[3-(trifluoromethyl)phenoxy]thiophene
SMILES[C-]#[N+]c1ccc(Oc2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C12H6F3NOS/c1-16-10-5-6-11(18-10)17-9-4-2-3-8(7-9)12(13,14)15/h2-7H
InChIKeyXBYXCLXYCDAOSG-UHFFFAOYSA-N
XLogP5.11
TPSA13.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500269.25
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-isocyano-5-[3-(trifluoromethyl)phenoxy]thiophene?
The IUPAC name of 2-isocyano-5-[3-(trifluoromethyl)phenoxy]thiophene (CID 58104551) is 2-isocyano-5-[3-(trifluoromethyl)phenoxy]thiophene.
What is the SMILES notation for 2-isocyano-5-[3-(trifluoromethyl)phenoxy]thiophene?
The canonical SMILES for 2-isocyano-5-[3-(trifluoromethyl)phenoxy]thiophene is [C-]#[N+]c1ccc(Oc2cccc(C(F)(F)F)c2)s1.
What is the InChIKey of 2-isocyano-5-[3-(trifluoromethyl)phenoxy]thiophene?
The InChIKey is XBYXCLXYCDAOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F3NOS/c1-16-10-5-6-11(18-10)17-9-4-2-3-8(7-9)12(13,14)15/h2-7H.
What are the key properties of 2-isocyano-5-[3-(trifluoromethyl)phenoxy]thiophene?
2-isocyano-5-[3-(trifluoromethyl)phenoxy]thiophene has a molecular weight of 269.25 g/mol, XLogP of 5.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyano-5-[3-(trifluoromethyl)phenoxy]thiophene is sourced from PubChem (CID 58104551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).