2-[3-Chloro-5-(2,2,2-trifluoroethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C15H19BClF3O3 — CID 71287756

IUPAC2-[3-chloro-5-(2,2,2-trifluoroethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESB1(OC(C(O1)(C)C)(C)C)C2=CC(=CC(=C2)Cl)COCC(F)(F)F
InChIInChI=1S/C15H19BClF3O3/c1-13(2)14(3,4)23-16(22-13)11-5-10(6-12(17)7-11)8-21-9-15(18,19)20/h5-7H,8-9H2,1-4H3
InChIKeyKSSOIIALQSKLTH-UHFFFAOYSA-N
MW350.60 g/mol
LogP—
Rot. Bonds4

About 2-[3-Chloro-5-(2,2,2-trifluoroethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[3-Chloro-5-(2,2,2-trifluoroethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 71287756) has the molecular formula C15H19BClF3O3 and a molecular weight of 350.60 g/mol. Its IUPAC name is 2-[3-chloro-5-(2,2,2-trifluoroethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[3-Chloro-5-(2,2,2-trifluoroethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID71287756
Molecular FormulaC15H19BClF3O3
Molecular Weight350.60 g/mol
Exact Mass350.11
IUPAC Name2-[3-chloro-5-(2,2,2-trifluoroethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESB1(OC(C(O1)(C)C)(C)C)C2=CC(=CC(=C2)Cl)COCC(F)(F)F
InChIInChI=1S/C15H19BClF3O3/c1-13(2)14(3,4)23-16(22-13)11-5-10(6-12(17)7-11)8-21-9-15(18,19)20/h5-7H,8-9H2,1-4H3
InChIKeyKSSOIIALQSKLTH-UHFFFAOYSA-N
XLogP—
TPSA27.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity401

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[3-Chloro-5-(2,2,2-trifluoroethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[3-Chloro-5-(2,2,2-trifluoroethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 71287756) is 2-[3-chloro-5-(2,2,2-trifluoroethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[3-Chloro-5-(2,2,2-trifluoroethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[3-Chloro-5-(2,2,2-trifluoroethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC(=C2)Cl)COCC(F)(F)F.
What is the InChIKey of 2-[3-Chloro-5-(2,2,2-trifluoroethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is KSSOIIALQSKLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BClF3O3/c1-13(2)14(3,4)23-16(22-13)11-5-10(6-12(17)7-11)8-21-9-15(18,19)20/h5-7H,8-9H2,1-4H3.
What are the key properties of 2-[3-Chloro-5-(2,2,2-trifluoroethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[3-Chloro-5-(2,2,2-trifluoroethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 350.60 g/mol, XLogP of not available, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-Chloro-5-(2,2,2-trifluoroethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 71287756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).