2-[6-[1-(difluoromethyl)cyclopropyl]cyclohexa-1,3-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C16H23BF2O2 — CID 175732026

IUPAC2-[6-[1-(difluoromethyl)cyclopropyl]cyclohexa-1,3-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C2=CC=CCC2C2(C(F)F)CC2)OC1(C)C
InChIInChI=1S/C16H23BF2O2/c1-14(2)15(3,4)21-17(20-14)12-8-6-5-7-11(12)16(9-10-16)13(18)19/h5-6,8,11,13H,7,9-10H2,1-4H3
InChIKeySIUZBVDCAWMSKF-UHFFFAOYSA-N
MW296.17 g/mol
LogP4.17
Rot. Bonds3

About 2-[6-[1-(difluoromethyl)cyclopropyl]cyclohexa-1,3-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[6-[1-(difluoromethyl)cyclopropyl]cyclohexa-1,3-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 175732026) has the molecular formula C16H23BF2O2 and a molecular weight of 296.17 g/mol. Its IUPAC name is 2-[6-[1-(difluoromethyl)cyclopropyl]cyclohexa-1,3-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[6-[1-(difluoromethyl)cyclopropyl]cyclohexa-1,3-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID175732026
Molecular FormulaC16H23BF2O2
Molecular Weight296.17 g/mol
Exact Mass296.18
IUPAC Name2-[6-[1-(difluoromethyl)cyclopropyl]cyclohexa-1,3-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C2=CC=CCC2C2(C(F)F)CC2)OC1(C)C
InChIInChI=1S/C16H23BF2O2/c1-14(2)15(3,4)21-17(20-14)12-8-6-5-7-11(12)16(9-10-16)13(18)19/h5-6,8,11,13H,7,9-10H2,1-4H3
InChIKeySIUZBVDCAWMSKF-UHFFFAOYSA-N
XLogP4.17
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.17
LogP ≤ 54.17
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 2-[6-[1-(difluoromethyl)cyclopropyl]cyclohexa-1,3-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[6-[1-(difluoromethyl)cyclopropyl]cyclohexa-1,3-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 175732026) is 2-[6-[1-(difluoromethyl)cyclopropyl]cyclohexa-1,3-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[6-[1-(difluoromethyl)cyclopropyl]cyclohexa-1,3-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[6-[1-(difluoromethyl)cyclopropyl]cyclohexa-1,3-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(C2=CC=CCC2C2(C(F)F)CC2)OC1(C)C.
What is the InChIKey of 2-[6-[1-(difluoromethyl)cyclopropyl]cyclohexa-1,3-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is SIUZBVDCAWMSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BF2O2/c1-14(2)15(3,4)21-17(20-14)12-8-6-5-7-11(12)16(9-10-16)13(18)19/h5-6,8,11,13H,7,9-10H2,1-4H3.
What are the key properties of 2-[6-[1-(difluoromethyl)cyclopropyl]cyclohexa-1,3-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[6-[1-(difluoromethyl)cyclopropyl]cyclohexa-1,3-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 296.17 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[1-(difluoromethyl)cyclopropyl]cyclohexa-1,3-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 175732026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).