2-[4-[4-isocyano-3-(trifluoromethyl)phenoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C20H19BF3NO3 — CID 123954778

IUPAC2-[4-[4-isocyano-3-(trifluoromethyl)phenoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILES[C-]#[N+]c1ccc(Oc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1C(F)(F)F
InChIInChI=1S/C20H19BF3NO3/c1-18(2)19(3,4)28-21(27-18)13-6-8-14(9-7-13)26-15-10-11-17(25-5)16(12-15)20(22,23)24/h6-12H,1-4H3
InChIKeyWQSXGDWWBWJCHC-UHFFFAOYSA-N
MW389.18 g/mol
LogP5.35
Rot. Bonds3

About 2-[4-[4-isocyano-3-(trifluoromethyl)phenoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[4-[4-isocyano-3-(trifluoromethyl)phenoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 123954778) has the molecular formula C20H19BF3NO3 and a molecular weight of 389.18 g/mol. Its IUPAC name is 2-[4-[4-isocyano-3-(trifluoromethyl)phenoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[4-[4-isocyano-3-(trifluoromethyl)phenoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID123954778
Molecular FormulaC20H19BF3NO3
Molecular Weight389.18 g/mol
Exact Mass389.14
IUPAC Name2-[4-[4-isocyano-3-(trifluoromethyl)phenoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILES[C-]#[N+]c1ccc(Oc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1C(F)(F)F
InChIInChI=1S/C20H19BF3NO3/c1-18(2)19(3,4)28-21(27-18)13-6-8-14(9-7-13)26-15-10-11-17(25-5)16(12-15)20(22,23)24/h6-12H,1-4H3
InChIKeyWQSXGDWWBWJCHC-UHFFFAOYSA-N
XLogP5.35
TPSA32.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.18
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-isocyano-3-(trifluoromethyl)phenoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[4-[4-isocyano-3-(trifluoromethyl)phenoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 123954778) is 2-[4-[4-isocyano-3-(trifluoromethyl)phenoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[4-[4-isocyano-3-(trifluoromethyl)phenoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[4-[4-isocyano-3-(trifluoromethyl)phenoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is [C-]#[N+]c1ccc(Oc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1C(F)(F)F.
What is the InChIKey of 2-[4-[4-isocyano-3-(trifluoromethyl)phenoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is WQSXGDWWBWJCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BF3NO3/c1-18(2)19(3,4)28-21(27-18)13-6-8-14(9-7-13)26-15-10-11-17(25-5)16(12-15)20(22,23)24/h6-12H,1-4H3.
What are the key properties of 2-[4-[4-isocyano-3-(trifluoromethyl)phenoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[4-[4-isocyano-3-(trifluoromethyl)phenoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 389.18 g/mol, XLogP of 5.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-isocyano-3-(trifluoromethyl)phenoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 123954778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).