2-[7-[3-ethyl-5-(trifluoromethyl)phenyl]naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C25H26BF3O2 — CID 174141348

IUPAC2-[7-[3-ethyl-5-(trifluoromethyl)phenyl]naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCc1cc(-c2ccc3ccc(B4OC(C)(C)C(C)(C)O4)cc3c2)cc(C(F)(F)F)c1
InChIInChI=1S/C25H26BF3O2/c1-6-16-11-19(14-21(12-16)25(27,28)29)18-8-7-17-9-10-22(15-20(17)13-18)26-30-23(2,3)24(4,5)31-26/h7-15H,6H2,1-5H3
InChIKeyKCDPNXLRNSGBPW-UHFFFAOYSA-N
MW426.29 g/mol
LogP6.39
Rot. Bonds3

About 2-[7-[3-ethyl-5-(trifluoromethyl)phenyl]naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[7-[3-ethyl-5-(trifluoromethyl)phenyl]naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 174141348) has the molecular formula C25H26BF3O2 and a molecular weight of 426.29 g/mol. Its IUPAC name is 2-[7-[3-ethyl-5-(trifluoromethyl)phenyl]naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[7-[3-ethyl-5-(trifluoromethyl)phenyl]naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID174141348
Molecular FormulaC25H26BF3O2
Molecular Weight426.29 g/mol
Exact Mass426.20
IUPAC Name2-[7-[3-ethyl-5-(trifluoromethyl)phenyl]naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCc1cc(-c2ccc3ccc(B4OC(C)(C)C(C)(C)O4)cc3c2)cc(C(F)(F)F)c1
InChIInChI=1S/C25H26BF3O2/c1-6-16-11-19(14-21(12-16)25(27,28)29)18-8-7-17-9-10-22(15-20(17)13-18)26-30-23(2,3)24(4,5)31-26/h7-15H,6H2,1-5H3
InChIKeyKCDPNXLRNSGBPW-UHFFFAOYSA-N
XLogP6.39
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.29
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[7-[3-ethyl-5-(trifluoromethyl)phenyl]naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[7-[3-ethyl-5-(trifluoromethyl)phenyl]naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[7-[3-ethyl-5-(trifluoromethyl)phenyl]naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 174141348) is 2-[7-[3-ethyl-5-(trifluoromethyl)phenyl]naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[7-[3-ethyl-5-(trifluoromethyl)phenyl]naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[7-[3-ethyl-5-(trifluoromethyl)phenyl]naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCc1cc(-c2ccc3ccc(B4OC(C)(C)C(C)(C)O4)cc3c2)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[7-[3-ethyl-5-(trifluoromethyl)phenyl]naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is KCDPNXLRNSGBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BF3O2/c1-6-16-11-19(14-21(12-16)25(27,28)29)18-8-7-17-9-10-22(15-20(17)13-18)26-30-23(2,3)24(4,5)31-26/h7-15H,6H2,1-5H3.
What are the key properties of 2-[7-[3-ethyl-5-(trifluoromethyl)phenyl]naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[7-[3-ethyl-5-(trifluoromethyl)phenyl]naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 426.29 g/mol, XLogP of 6.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[3-ethyl-5-(trifluoromethyl)phenyl]naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 174141348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).