4-bromo-2-(4-bromo-3-fluorophenyl)-5-ethyloxane;2-[4-(4-bromo-5-ethyloxan-2-yl)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C32H42BBr3F2O4 — CID 161011295

IUPAC4-bromo-2-(4-bromo-3-fluorophenyl)-5-ethyloxane;2-[4-(4-bromo-5-ethyloxan-2-yl)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCC1COC(c2ccc(B3OC(C)(C)C(C)(C)O3)c(F)c2)CC1Br.CCC1COC(c2ccc(Br)c(F)c2)CC1Br
InChIInChI=1S/C19H27BBrFO3.C13H15Br2FO/c1-6-12-11-23-17(10-15(12)21)13-7-8-14(16(22)9-13)20-24-18(2,3)19(4,5)25-20;1-2-8-7-17-13(6-11(8)15)9-3-4-10(14)12(16)5-9/h7-9,12,15,17H,6,10-11H2,1-5H3;3-5,8,11,13H,2,6-7H2,1H3
InChIKeyTXDNLJMESFDBGR-UHFFFAOYSA-N
MW779.20 g/mol
LogP9.22
Rot. Bonds5

About 4-bromo-2-(4-bromo-3-fluorophenyl)-5-ethyloxane;2-[4-(4-bromo-5-ethyloxan-2-yl)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

4-bromo-2-(4-bromo-3-fluorophenyl)-5-ethyloxane;2-[4-(4-bromo-5-ethyloxan-2-yl)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 161011295) has the molecular formula C32H42BBr3F2O4 and a molecular weight of 779.20 g/mol. Its IUPAC name is 4-bromo-2-(4-bromo-3-fluorophenyl)-5-ethyloxane;2-[4-(4-bromo-5-ethyloxan-2-yl)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4-bromo-2-(4-bromo-3-fluorophenyl)-5-ethyloxane;2-[4-(4-bromo-5-ethyloxan-2-yl)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID161011295
Molecular FormulaC32H42BBr3F2O4
Molecular Weight779.20 g/mol
Exact Mass776.07
IUPAC Name4-bromo-2-(4-bromo-3-fluorophenyl)-5-ethyloxane;2-[4-(4-bromo-5-ethyloxan-2-yl)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCC1COC(c2ccc(B3OC(C)(C)C(C)(C)O3)c(F)c2)CC1Br.CCC1COC(c2ccc(Br)c(F)c2)CC1Br
InChIInChI=1S/C19H27BBrFO3.C13H15Br2FO/c1-6-12-11-23-17(10-15(12)21)13-7-8-14(16(22)9-13)20-24-18(2,3)19(4,5)25-20;1-2-8-7-17-13(6-11(8)15)9-3-4-10(14)12(16)5-9/h7-9,12,15,17H,6,10-11H2,1-5H3;3-5,8,11,13H,2,6-7H2,1H3
InChIKeyTXDNLJMESFDBGR-UHFFFAOYSA-N
XLogP9.22
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.20
LogP ≤ 59.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

trans-(1S,2S)-2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropane-1-carboxylic acid
CID 162342738
4-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidin-2-one
CID 177227780
CID 158563104
CID 158563104
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
2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-hydroxypyrrolidine-1-carboxylic acid
CID 174204305
(2S)-2-(3-bromo-4-fluorophenyl)oxirane
CID 83128240
2-(2-ethyl-3,5-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 162450812
3-(4-bromo-3-fluorophenyl)oxetane
CID 130909412
2-[2-fluoro-4-(4-methylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 129009656
cis-(1S,2R)-2-(4-bromo-3-fluorophenyl)-1-ethylcyclopropan-1-amine
CID 118732679
tert-butyl 3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidine-1-carboxylate
CID 172645418
4-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,4-thiazinane 1,1-dioxide
CID 126455489

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(4-bromo-3-fluorophenyl)-5-ethyloxane;2-[4-(4-bromo-5-ethyloxan-2-yl)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 4-bromo-2-(4-bromo-3-fluorophenyl)-5-ethyloxane;2-[4-(4-bromo-5-ethyloxan-2-yl)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 161011295) is 4-bromo-2-(4-bromo-3-fluorophenyl)-5-ethyloxane;2-[4-(4-bromo-5-ethyloxan-2-yl)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 4-bromo-2-(4-bromo-3-fluorophenyl)-5-ethyloxane;2-[4-(4-bromo-5-ethyloxan-2-yl)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 4-bromo-2-(4-bromo-3-fluorophenyl)-5-ethyloxane;2-[4-(4-bromo-5-ethyloxan-2-yl)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCC1COC(c2ccc(B3OC(C)(C)C(C)(C)O3)c(F)c2)CC1Br.CCC1COC(c2ccc(Br)c(F)c2)CC1Br.
What is the InChIKey of 4-bromo-2-(4-bromo-3-fluorophenyl)-5-ethyloxane;2-[4-(4-bromo-5-ethyloxan-2-yl)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is TXDNLJMESFDBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BBrFO3.C13H15Br2FO/c1-6-12-11-23-17(10-15(12)21)13-7-8-14(16(22)9-13)20-24-18(2,3)19(4,5)25-20;1-2-8-7-17-13(6-11(8)15)9-3-4-10(14)12(16)5-9/h7-9,12,15,17H,6,10-11H2,1-5H3;3-5,8,11,13H,2,6-7H2,1H3.
What are the key properties of 4-bromo-2-(4-bromo-3-fluorophenyl)-5-ethyloxane;2-[4-(4-bromo-5-ethyloxan-2-yl)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
4-bromo-2-(4-bromo-3-fluorophenyl)-5-ethyloxane;2-[4-(4-bromo-5-ethyloxan-2-yl)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 779.20 g/mol, XLogP of 9.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(4-bromo-3-fluorophenyl)-5-ethyloxane;2-[4-(4-bromo-5-ethyloxan-2-yl)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 161011295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).