2-[4-(difluoromethyl)phenyl]-4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolane

C14H19BF2O2 — CID 163932878

IUPAC2-[4-(difluoromethyl)phenyl]-4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolane
SMILESCCC1(C)OB(c2ccc(C(F)F)cc2)OC1(C)C
InChIInChI=1S/C14H19BF2O2/c1-5-14(4)13(2,3)18-15(19-14)11-8-6-10(7-9-11)12(16)17/h6-9,12H,5H2,1-4H3
InChIKeyRKESRCTVXDPLEH-UHFFFAOYSA-N
MW268.11 g/mol
LogP3.31
Rot. Bonds3

About 2-[4-(difluoromethyl)phenyl]-4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolane

2-[4-(difluoromethyl)phenyl]-4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolane (PubChem CID 163932878) has the molecular formula C14H19BF2O2 and a molecular weight of 268.11 g/mol. Its IUPAC name is 2-[4-(difluoromethyl)phenyl]-4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[4-(difluoromethyl)phenyl]-4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolane
PubChem CID163932878
Molecular FormulaC14H19BF2O2
Molecular Weight268.11 g/mol
Exact Mass268.14
IUPAC Name2-[4-(difluoromethyl)phenyl]-4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolane
SMILESCCC1(C)OB(c2ccc(C(F)F)cc2)OC1(C)C
InChIInChI=1S/C14H19BF2O2/c1-5-14(4)13(2,3)18-15(19-14)11-8-6-10(7-9-11)12(16)17/h6-9,12H,5H2,1-4H3
InChIKeyRKESRCTVXDPLEH-UHFFFAOYSA-N
XLogP3.31
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.11
LogP ≤ 53.31
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

4-ethyl-4,5,5-trimethyl-2-[4-(1,1,1-trifluoropropan-2-yl)phenyl]-1,3,2-dioxaborolane
CID 162685531
2-[4-[bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 175003958
4-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1-propan-2-ylpyrazole
CID 174032713
1-ethyl-4-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 164531176
2,3-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanenitrile
CID 155525430
4-ethyl-4,5,5-trimethyl-2-thiophen-2-yl-1,3,2-dioxaborolane
CID 144686550
(1S)-2-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-ol
CID 99773336
2-[4-(1-isocyanoethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 123638678
ethyl (2R)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
CID 124636495
2-(difluoromethyl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,4-oxadiazole
CID 150327556
phenyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
CID 174108740
2-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol
CID 154713313

Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethyl)phenyl]-4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[4-(difluoromethyl)phenyl]-4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolane (CID 163932878) is 2-[4-(difluoromethyl)phenyl]-4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[4-(difluoromethyl)phenyl]-4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[4-(difluoromethyl)phenyl]-4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolane is CCC1(C)OB(c2ccc(C(F)F)cc2)OC1(C)C.
What is the InChIKey of 2-[4-(difluoromethyl)phenyl]-4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolane?
The InChIKey is RKESRCTVXDPLEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BF2O2/c1-5-14(4)13(2,3)18-15(19-14)11-8-6-10(7-9-11)12(16)17/h6-9,12H,5H2,1-4H3.
What are the key properties of 2-[4-(difluoromethyl)phenyl]-4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolane?
2-[4-(difluoromethyl)phenyl]-4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolane has a molecular weight of 268.11 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethyl)phenyl]-4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 163932878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).