4-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)quinazoline

C15H15BClF3N2O2 — CID 167742335

IUPAC4-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)quinazoline
SMILESCC1(C)OB(c2ccc3c(Cl)nc(C(F)(F)F)nc3c2)OC1(C)C
InChIInChI=1S/C15H15BClF3N2O2/c1-13(2)14(3,4)24-16(23-13)8-5-6-9-10(7-8)21-12(15(18,19)20)22-11(9)17/h5-7H,1-4H3
InChIKeyXNAGVVOUBSACPD-UHFFFAOYSA-N
MW358.56 g/mol
LogP3.60
Rot. Bonds1

About 4-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)quinazoline

4-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)quinazoline (PubChem CID 167742335) has the molecular formula C15H15BClF3N2O2 and a molecular weight of 358.56 g/mol. Its IUPAC name is 4-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)quinazoline.

Molecular Properties

Compound Name4-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)quinazoline
PubChem CID167742335
Molecular FormulaC15H15BClF3N2O2
Molecular Weight358.56 g/mol
Exact Mass358.09
IUPAC Name4-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)quinazoline
SMILESCC1(C)OB(c2ccc3c(Cl)nc(C(F)(F)F)nc3c2)OC1(C)C
InChIInChI=1S/C15H15BClF3N2O2/c1-13(2)14(3,4)24-16(23-13)8-5-6-9-10(7-8)21-12(15(18,19)20)22-11(9)17/h5-7H,1-4H3
InChIKeyXNAGVVOUBSACPD-UHFFFAOYSA-N
XLogP3.60
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.56
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)quinazoline 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 4-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)quinazoline?
The IUPAC name of 4-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)quinazoline (CID 167742335) is 4-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)quinazoline.
What is the SMILES notation for 4-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)quinazoline?
The canonical SMILES for 4-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)quinazoline is CC1(C)OB(c2ccc3c(Cl)nc(C(F)(F)F)nc3c2)OC1(C)C.
What is the InChIKey of 4-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)quinazoline?
The InChIKey is XNAGVVOUBSACPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BClF3N2O2/c1-13(2)14(3,4)24-16(23-13)8-5-6-9-10(7-8)21-12(15(18,19)20)22-11(9)17/h5-7H,1-4H3.
What are the key properties of 4-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)quinazoline?
4-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)quinazoline has a molecular weight of 358.56 g/mol, XLogP of 3.60, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)quinazoline is sourced from PubChem (CID 167742335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).