6-[N-iodo-2-(trifluoromethoxy)anilino]dibenzofuran-4-carbonitrile

C20H10F3IN2O2 — CID 137416461

IUPAC6-[N-iodo-2-(trifluoromethoxy)anilino]dibenzofuran-4-carbonitrile
SMILESN#Cc1cccc2c1oc1c(N(I)c3ccccc3OC(F)(F)F)cccc12
InChIInChI=1S/C20H10F3IN2O2/c21-20(22,23)28-17-10-2-1-8-15(17)26(24)16-9-4-7-14-13-6-3-5-12(11-25)18(13)27-19(14)16/h1-10H
InChIKeyWQRHRJDZKFVDPP-UHFFFAOYSA-N
MW494.21 g/mol
LogP6.84
Rot. Bonds3

About 6-[N-iodo-2-(trifluoromethoxy)anilino]dibenzofuran-4-carbonitrile

6-[N-iodo-2-(trifluoromethoxy)anilino]dibenzofuran-4-carbonitrile (PubChem CID 137416461) has the molecular formula C20H10F3IN2O2 and a molecular weight of 494.21 g/mol. Its IUPAC name is 6-[N-iodo-2-(trifluoromethoxy)anilino]dibenzofuran-4-carbonitrile.

Molecular Properties

Compound Name6-[N-iodo-2-(trifluoromethoxy)anilino]dibenzofuran-4-carbonitrile
PubChem CID137416461
Molecular FormulaC20H10F3IN2O2
Molecular Weight494.21 g/mol
Exact Mass493.97
IUPAC Name6-[N-iodo-2-(trifluoromethoxy)anilino]dibenzofuran-4-carbonitrile
SMILESN#Cc1cccc2c1oc1c(N(I)c3ccccc3OC(F)(F)F)cccc12
InChIInChI=1S/C20H10F3IN2O2/c21-20(22,23)28-17-10-2-1-8-15(17)26(24)16-9-4-7-14-13-6-3-5-12(11-25)18(13)27-19(14)16/h1-10H
InChIKeyWQRHRJDZKFVDPP-UHFFFAOYSA-N
XLogP6.84
TPSA49.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.21
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[N-iodo-2-(trifluoromethoxy)anilino]dibenzofuran-4-carbonitrile?
The IUPAC name of 6-[N-iodo-2-(trifluoromethoxy)anilino]dibenzofuran-4-carbonitrile (CID 137416461) is 6-[N-iodo-2-(trifluoromethoxy)anilino]dibenzofuran-4-carbonitrile.
What is the SMILES notation for 6-[N-iodo-2-(trifluoromethoxy)anilino]dibenzofuran-4-carbonitrile?
The canonical SMILES for 6-[N-iodo-2-(trifluoromethoxy)anilino]dibenzofuran-4-carbonitrile is N#Cc1cccc2c1oc1c(N(I)c3ccccc3OC(F)(F)F)cccc12.
What is the InChIKey of 6-[N-iodo-2-(trifluoromethoxy)anilino]dibenzofuran-4-carbonitrile?
The InChIKey is WQRHRJDZKFVDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10F3IN2O2/c21-20(22,23)28-17-10-2-1-8-15(17)26(24)16-9-4-7-14-13-6-3-5-12(11-25)18(13)27-19(14)16/h1-10H.
What are the key properties of 6-[N-iodo-2-(trifluoromethoxy)anilino]dibenzofuran-4-carbonitrile?
6-[N-iodo-2-(trifluoromethoxy)anilino]dibenzofuran-4-carbonitrile has a molecular weight of 494.21 g/mol, XLogP of 6.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[N-iodo-2-(trifluoromethoxy)anilino]dibenzofuran-4-carbonitrile is sourced from PubChem (CID 137416461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).