CID 172607579

C15H20B2F4O2 — CID 172607579

IUPAC—
SMILESCC.[B]c1cc(B2OC(C)(C)C(C)(C)O2)c(F)cc1C(F)(F)F
InChIInChI=1S/C13H14B2F4O2.C2H6/c1-11(2)12(3,4)21-15(20-11)9-6-8(14)7(5-10(9)16)13(17,18)19;1-2/h5-6H,1-4H3;1-2H3
InChIKeyQNXTUKPSFMQSDQ-UHFFFAOYSA-N
MW329.94 g/mol
LogP2.96
Rot. Bonds1

About CID 172607579

CID 172607579 (PubChem CID 172607579) has the molecular formula C15H20B2F4O2 and a molecular weight of 329.94 g/mol.

Molecular Properties

Compound NameCID 172607579
PubChem CID172607579
Molecular FormulaC15H20B2F4O2
Molecular Weight329.94 g/mol
Exact Mass330.16
IUPAC Name—
SMILESCC.[B]c1cc(B2OC(C)(C)C(C)(C)O2)c(F)cc1C(F)(F)F
InChIInChI=1S/C13H14B2F4O2.C2H6/c1-11(2)12(3,4)21-15(20-11)9-6-8(14)7(5-10(9)16)13(17,18)19;1-2/h5-6H,1-4H3;1-2H3
InChIKeyQNXTUKPSFMQSDQ-UHFFFAOYSA-N
XLogP2.96
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.94
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2,4-bis(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethane
CID 171507112
2-[4-cyclopropyl-5-fluoro-2-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 172644416
ethane;2-[2-fluoro-4-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 142362387
2-[3,4-bis(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 56973217
4,4,5,5-tetramethyl-2-[2,3,4-trifluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane
CID 56973103
2-[2-bromo-6-fluoro-3-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 138987087
2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140723688
4,4,5,5-tetramethyl-2-[2,4,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane
CID 66897544
2-[3-fluoro-4-propan-2-yloxy-5-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164890991
5-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-indole
CID 155294315
ethane;4,4,5,5-tetramethyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane
CID 144704237
2-[3-bromo-5-fluoro-4-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 172645227

Frequently Asked Questions

What is the IUPAC name of CID 172607579?
The IUPAC name of CID 172607579 (CID 172607579) is not available.
What is the SMILES notation for CID 172607579?
The canonical SMILES for CID 172607579 is CC.[B]c1cc(B2OC(C)(C)C(C)(C)O2)c(F)cc1C(F)(F)F.
What is the InChIKey of CID 172607579?
The InChIKey is QNXTUKPSFMQSDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14B2F4O2.C2H6/c1-11(2)12(3,4)21-15(20-11)9-6-8(14)7(5-10(9)16)13(17,18)19;1-2/h5-6H,1-4H3;1-2H3.
What are the key properties of CID 172607579?
CID 172607579 has a molecular weight of 329.94 g/mol, XLogP of 2.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172607579 is sourced from PubChem (CID 172607579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).