4,4,5-trimethyl-5-propan-2-yl-2-[1-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethenyl]-1,3,2-dioxaborolane

C17H24BF3O2 — CID 162614699

IUPAC4,4,5-trimethyl-5-propan-2-yl-2-[1-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethenyl]-1,3,2-dioxaborolane
SMILESC=C(B1OC(C)(C)C(C)(C(C)C)O1)C1=CC=C(C(F)(F)F)CC1
InChIInChI=1S/C17H24BF3O2/c1-11(2)16(6)15(4,5)22-18(23-16)12(3)13-7-9-14(10-8-13)17(19,20)21/h7,9,11H,3,8,10H2,1-2,4-6H3
InChIKeyZYAPAAUHNXPZFC-UHFFFAOYSA-N
MW328.18 g/mol
LogP5.02
Rot. Bonds3

About 4,4,5-trimethyl-5-propan-2-yl-2-[1-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethenyl]-1,3,2-dioxaborolane

4,4,5-trimethyl-5-propan-2-yl-2-[1-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethenyl]-1,3,2-dioxaborolane (PubChem CID 162614699) has the molecular formula C17H24BF3O2 and a molecular weight of 328.18 g/mol. Its IUPAC name is 4,4,5-trimethyl-5-propan-2-yl-2-[1-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethenyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5-trimethyl-5-propan-2-yl-2-[1-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethenyl]-1,3,2-dioxaborolane
PubChem CID162614699
Molecular FormulaC17H24BF3O2
Molecular Weight328.18 g/mol
Exact Mass328.18
IUPAC Name4,4,5-trimethyl-5-propan-2-yl-2-[1-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethenyl]-1,3,2-dioxaborolane
SMILESC=C(B1OC(C)(C)C(C)(C(C)C)O1)C1=CC=C(C(F)(F)F)CC1
InChIInChI=1S/C17H24BF3O2/c1-11(2)16(6)15(4,5)22-18(23-16)12(3)13-7-9-14(10-8-13)17(19,20)21/h7,9,11H,3,8,10H2,1-2,4-6H3
InChIKeyZYAPAAUHNXPZFC-UHFFFAOYSA-N
XLogP5.02
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.18
LogP ≤ 55.02
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 4,4,5-trimethyl-5-propan-2-yl-2-[1-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethenyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5-trimethyl-5-propan-2-yl-2-[1-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethenyl]-1,3,2-dioxaborolane (CID 162614699) is 4,4,5-trimethyl-5-propan-2-yl-2-[1-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethenyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5-trimethyl-5-propan-2-yl-2-[1-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethenyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5-trimethyl-5-propan-2-yl-2-[1-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethenyl]-1,3,2-dioxaborolane is C=C(B1OC(C)(C)C(C)(C(C)C)O1)C1=CC=C(C(F)(F)F)CC1.
What is the InChIKey of 4,4,5-trimethyl-5-propan-2-yl-2-[1-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethenyl]-1,3,2-dioxaborolane?
The InChIKey is ZYAPAAUHNXPZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BF3O2/c1-11(2)16(6)15(4,5)22-18(23-16)12(3)13-7-9-14(10-8-13)17(19,20)21/h7,9,11H,3,8,10H2,1-2,4-6H3.
What are the key properties of 4,4,5-trimethyl-5-propan-2-yl-2-[1-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethenyl]-1,3,2-dioxaborolane?
4,4,5-trimethyl-5-propan-2-yl-2-[1-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethenyl]-1,3,2-dioxaborolane has a molecular weight of 328.18 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5-trimethyl-5-propan-2-yl-2-[1-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 162614699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).