2-[3-fluoro-4-(isocyanomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C14H17BFNO2 — CID 123693088

IUPAC2-[3-fluoro-4-(isocyanomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILES[C-]#[N+]Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1F
InChIInChI=1S/C14H17BFNO2/c1-13(2)14(3,4)19-15(18-13)11-7-6-10(9-17-5)12(16)8-11/h6-8H,9H2,1-4H3
InChIKeyKQQQLKUDLYWJEC-UHFFFAOYSA-N
MW261.10 g/mol
LogP2.54
Rot. Bonds2

About 2-[3-fluoro-4-(isocyanomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[3-fluoro-4-(isocyanomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 123693088) has the molecular formula C14H17BFNO2 and a molecular weight of 261.10 g/mol. Its IUPAC name is 2-[3-fluoro-4-(isocyanomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[3-fluoro-4-(isocyanomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID123693088
Molecular FormulaC14H17BFNO2
Molecular Weight261.10 g/mol
Exact Mass261.13
IUPAC Name2-[3-fluoro-4-(isocyanomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILES[C-]#[N+]Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1F
InChIInChI=1S/C14H17BFNO2/c1-13(2)14(3,4)19-15(18-13)11-7-6-10(9-17-5)12(16)8-11/h6-8H,9H2,1-4H3
InChIKeyKQQQLKUDLYWJEC-UHFFFAOYSA-N
XLogP2.54
TPSA22.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.10
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[3-fluoro-4-(isocyanomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[3-fluoro-4-(isocyanomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 123693088) is 2-[3-fluoro-4-(isocyanomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[3-fluoro-4-(isocyanomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[3-fluoro-4-(isocyanomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is [C-]#[N+]Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1F.
What is the InChIKey of 2-[3-fluoro-4-(isocyanomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is KQQQLKUDLYWJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BFNO2/c1-13(2)14(3,4)19-15(18-13)11-7-6-10(9-17-5)12(16)8-11/h6-8H,9H2,1-4H3.
What are the key properties of 2-[3-fluoro-4-(isocyanomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[3-fluoro-4-(isocyanomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 261.10 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(isocyanomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 123693088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).