4-chloro-2-(trifluoromethyl)quinoline;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C22H26BClF3NO2 — CID 158508972

IUPAC4-chloro-2-(trifluoromethyl)quinoline;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C2=CCCCC2)OC1(C)C.FC(F)(F)c1cc(Cl)c2ccccc2n1
InChIInChI=1S/C12H21BO2.C10H5ClF3N/c1-11(2)12(3,4)15-13(14-11)10-8-6-5-7-9-10;11-7-5-9(10(12,13)14)15-8-4-2-1-3-6(7)8/h8H,5-7,9H2,1-4H3;1-5H
InChIKeyHKUUNQGCZMVUMQ-UHFFFAOYSA-N
MW439.71 g/mol
LogP7.03
Rot. Bonds1

About 4-chloro-2-(trifluoromethyl)quinoline;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

4-chloro-2-(trifluoromethyl)quinoline;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 158508972) has the molecular formula C22H26BClF3NO2 and a molecular weight of 439.71 g/mol. Its IUPAC name is 4-chloro-2-(trifluoromethyl)quinoline;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4-chloro-2-(trifluoromethyl)quinoline;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID158508972
Molecular FormulaC22H26BClF3NO2
Molecular Weight439.71 g/mol
Exact Mass439.17
IUPAC Name4-chloro-2-(trifluoromethyl)quinoline;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C2=CCCCC2)OC1(C)C.FC(F)(F)c1cc(Cl)c2ccccc2n1
InChIInChI=1S/C12H21BO2.C10H5ClF3N/c1-11(2)12(3,4)15-13(14-11)10-8-6-5-7-9-10;11-7-5-9(10(12,13)14)15-8-4-2-1-3-6(7)8/h8H,5-7,9H2,1-4H3;1-5H
InChIKeyHKUUNQGCZMVUMQ-UHFFFAOYSA-N
XLogP7.03
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.71
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-chloro-2-(trifluoromethyl)quinoline;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 4-chloro-2-(trifluoromethyl)quinoline;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 158508972) is 4-chloro-2-(trifluoromethyl)quinoline;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 4-chloro-2-(trifluoromethyl)quinoline;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 4-chloro-2-(trifluoromethyl)quinoline;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(C2=CCCCC2)OC1(C)C.FC(F)(F)c1cc(Cl)c2ccccc2n1.
What is the InChIKey of 4-chloro-2-(trifluoromethyl)quinoline;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is HKUUNQGCZMVUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BO2.C10H5ClF3N/c1-11(2)12(3,4)15-13(14-11)10-8-6-5-7-9-10;11-7-5-9(10(12,13)14)15-8-4-2-1-3-6(7)8/h8H,5-7,9H2,1-4H3;1-5H.
What are the key properties of 4-chloro-2-(trifluoromethyl)quinoline;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
4-chloro-2-(trifluoromethyl)quinoline;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 439.71 g/mol, XLogP of 7.03, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(trifluoromethyl)quinoline;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 158508972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).