4-(4-bromophenyl)-4-difluoroboranyloxybut-3-en-2-one

C10H8BBrF2O2 — CID 3092062

IUPAC4-(4-bromophenyl)-4-difluoroboranyloxybut-3-en-2-one
SMILESCC(=O)C=C(OB(F)F)c1ccc(Br)cc1
InChIInChI=1S/C10H8BBrF2O2/c1-7(15)6-10(16-11(13)14)8-2-4-9(12)5-3-8/h2-6H,1H3
InChIKeyCYNJLSXSSYZQLQ-UHFFFAOYSA-N
MW288.88 g/mol
LogP3.32
Rot. Bonds4

About 4-(4-bromophenyl)-4-difluoroboranyloxybut-3-en-2-one

4-(4-bromophenyl)-4-difluoroboranyloxybut-3-en-2-one (PubChem CID 3092062) has the molecular formula C10H8BBrF2O2 and a molecular weight of 288.88 g/mol. Its IUPAC name is 4-(4-bromophenyl)-4-difluoroboranyloxybut-3-en-2-one.

Molecular Properties

Compound Name4-(4-bromophenyl)-4-difluoroboranyloxybut-3-en-2-one
PubChem CID3092062
Molecular FormulaC10H8BBrF2O2
Molecular Weight288.88 g/mol
Exact Mass287.98
IUPAC Name4-(4-bromophenyl)-4-difluoroboranyloxybut-3-en-2-one
SMILESCC(=O)C=C(OB(F)F)c1ccc(Br)cc1
InChIInChI=1S/C10H8BBrF2O2/c1-7(15)6-10(16-11(13)14)8-2-4-9(12)5-3-8/h2-6H,1H3
InChIKeyCYNJLSXSSYZQLQ-UHFFFAOYSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.88
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-difluoroboranyloxy-4-phenylbut-3-en-2-one
CID 4055882
(Z)-4-(4-bromophenyl)pent-3-en-2-one
CID 23336317
(E)-4-(4-bromophenoxy)-4-phenylbut-3-en-2-one
CID 122401366
4-[(Z)-1-difluoroboranyloxy-3-oxo-3-phenylprop-1-enyl]benzoic acid
CID 122212702
1-bromo-4-(1-methoxyprop-1-enyl)benzene
CID 131859636
(E)-3-difluoroboranyloxy-3-[3-[(Z)-1-difluoroboranyloxy-3-oxo-3-[4-(1,2,2-triphenylethenyl)phenyl]prop-1-enyl]-5-[(E)-1-difluoroboranyloxy-3-oxo-3-[4-(1,2,2-triphenylethenyl)phenyl]prop-1-enyl]phenyl]-1-[4-(1,2,2-triphenylethenyl)phenyl]prop-2-en-1-one
CID 177470867
1-(4-bromophenyl)ethanone;dimethyl carbonate
CID 163740245
(E)-1,3-bis(4-bromophenyl)but-2-en-1-one
CID 6062603
acetyl 4-bromobenzoate
CID 12637961
(Z)-3-bis(4-bromophenyl)boranyloxy-3-(4-ethylphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 145152227
benzene;1-(4-bromophenyl)ethanone
CID 174710467
1-bromo-4-[(E)-3-(4-bromophenyl)but-2-en-2-yl]benzene;1-(4-bromophenyl)ethanone
CID 157172690

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-4-difluoroboranyloxybut-3-en-2-one?
The IUPAC name of 4-(4-bromophenyl)-4-difluoroboranyloxybut-3-en-2-one (CID 3092062) is 4-(4-bromophenyl)-4-difluoroboranyloxybut-3-en-2-one.
What is the SMILES notation for 4-(4-bromophenyl)-4-difluoroboranyloxybut-3-en-2-one?
The canonical SMILES for 4-(4-bromophenyl)-4-difluoroboranyloxybut-3-en-2-one is CC(=O)C=C(OB(F)F)c1ccc(Br)cc1.
What is the InChIKey of 4-(4-bromophenyl)-4-difluoroboranyloxybut-3-en-2-one?
The InChIKey is CYNJLSXSSYZQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BBrF2O2/c1-7(15)6-10(16-11(13)14)8-2-4-9(12)5-3-8/h2-6H,1H3.
What are the key properties of 4-(4-bromophenyl)-4-difluoroboranyloxybut-3-en-2-one?
4-(4-bromophenyl)-4-difluoroboranyloxybut-3-en-2-one has a molecular weight of 288.88 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-4-difluoroboranyloxybut-3-en-2-one is sourced from PubChem (CID 3092062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).