2-(4,7-difluoro-6-methylidenecyclohepta-1,3-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C14H19BF2O2 — CID 174000542

IUPAC2-(4,7-difluoro-6-methylidenecyclohepta-1,3-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC=C1CC(F)=CC=C(B2OC(C)(C)C(C)(C)O2)C1F
InChIInChI=1S/C14H19BF2O2/c1-9-8-10(16)6-7-11(12(9)17)15-18-13(2,3)14(4,5)19-15/h6-7,12H,1,8H2,2-5H3
InChIKeyKDAFCYKSIZKMJD-UHFFFAOYSA-N
MW268.11 g/mol
LogP3.70
Rot. Bonds1

About 2-(4,7-difluoro-6-methylidenecyclohepta-1,3-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(4,7-difluoro-6-methylidenecyclohepta-1,3-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 174000542) has the molecular formula C14H19BF2O2 and a molecular weight of 268.11 g/mol. Its IUPAC name is 2-(4,7-difluoro-6-methylidenecyclohepta-1,3-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(4,7-difluoro-6-methylidenecyclohepta-1,3-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID174000542
Molecular FormulaC14H19BF2O2
Molecular Weight268.11 g/mol
Exact Mass268.14
IUPAC Name2-(4,7-difluoro-6-methylidenecyclohepta-1,3-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC=C1CC(F)=CC=C(B2OC(C)(C)C(C)(C)O2)C1F
InChIInChI=1S/C14H19BF2O2/c1-9-8-10(16)6-7-11(12(9)17)15-18-13(2,3)14(4,5)19-15/h6-7,12H,1,8H2,2-5H3
InChIKeyKDAFCYKSIZKMJD-UHFFFAOYSA-N
XLogP3.70
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.11
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4,7-difluoro-6-methylidenecyclohepta-1,3-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(4,7-difluoro-6-methylidenecyclohepta-1,3-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 174000542) is 2-(4,7-difluoro-6-methylidenecyclohepta-1,3-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(4,7-difluoro-6-methylidenecyclohepta-1,3-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(4,7-difluoro-6-methylidenecyclohepta-1,3-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is C=C1CC(F)=CC=C(B2OC(C)(C)C(C)(C)O2)C1F.
What is the InChIKey of 2-(4,7-difluoro-6-methylidenecyclohepta-1,3-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is KDAFCYKSIZKMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BF2O2/c1-9-8-10(16)6-7-11(12(9)17)15-18-13(2,3)14(4,5)19-15/h6-7,12H,1,8H2,2-5H3.
What are the key properties of 2-(4,7-difluoro-6-methylidenecyclohepta-1,3-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(4,7-difluoro-6-methylidenecyclohepta-1,3-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 268.11 g/mol, XLogP of 3.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,7-difluoro-6-methylidenecyclohepta-1,3-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 174000542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).