2-[4-chloro-3-(1-fluoroethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C14H19BClFO2 — CID 59126938

IUPAC2-[4-chloro-3-(1-fluoroethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC(F)c1cc(B2OC(C)(C)C(C)(C)O2)ccc1Cl
InChIInChI=1S/C14H19BClFO2/c1-9(17)11-8-10(6-7-12(11)16)15-18-13(2,3)14(4,5)19-15/h6-9H,1-5H3
InChIKeyYOBNKFUYUFCHCY-UHFFFAOYSA-N
MW284.57 g/mol
LogP3.67
Rot. Bonds2

About 2-[4-chloro-3-(1-fluoroethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[4-chloro-3-(1-fluoroethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 59126938) has the molecular formula C14H19BClFO2 and a molecular weight of 284.57 g/mol. Its IUPAC name is 2-[4-chloro-3-(1-fluoroethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[4-chloro-3-(1-fluoroethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID59126938
Molecular FormulaC14H19BClFO2
Molecular Weight284.57 g/mol
Exact Mass284.12
IUPAC Name2-[4-chloro-3-(1-fluoroethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC(F)c1cc(B2OC(C)(C)C(C)(C)O2)ccc1Cl
InChIInChI=1S/C14H19BClFO2/c1-9(17)11-8-10(6-7-12(11)16)15-18-13(2,3)14(4,5)19-15/h6-9H,1-5H3
InChIKeyYOBNKFUYUFCHCY-UHFFFAOYSA-N
XLogP3.67
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.57
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(1-fluoroethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[4-chloro-3-(1-fluoroethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 59126938) is 2-[4-chloro-3-(1-fluoroethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[4-chloro-3-(1-fluoroethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[4-chloro-3-(1-fluoroethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC(F)c1cc(B2OC(C)(C)C(C)(C)O2)ccc1Cl.
What is the InChIKey of 2-[4-chloro-3-(1-fluoroethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is YOBNKFUYUFCHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BClFO2/c1-9(17)11-8-10(6-7-12(11)16)15-18-13(2,3)14(4,5)19-15/h6-9H,1-5H3.
What are the key properties of 2-[4-chloro-3-(1-fluoroethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[4-chloro-3-(1-fluoroethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 284.57 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(1-fluoroethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 59126938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).