4-difluoroboranyloxy-4-phenylbut-3-en-2-one

C10H9BF2O2 — CID 4055882

IUPAC4-difluoroboranyloxy-4-phenylbut-3-en-2-one
SMILESCC(=O)C=C(OB(F)F)c1ccccc1
InChIInChI=1S/C10H9BF2O2/c1-8(14)7-10(15-11(12)13)9-5-3-2-4-6-9/h2-7H,1H3
InChIKeyCXVNVHYNTQHBER-UHFFFAOYSA-N
MW209.99 g/mol
LogP2.56
Rot. Bonds4

About 4-difluoroboranyloxy-4-phenylbut-3-en-2-one

4-difluoroboranyloxy-4-phenylbut-3-en-2-one (PubChem CID 4055882) has the molecular formula C10H9BF2O2 and a molecular weight of 209.99 g/mol. Its IUPAC name is 4-difluoroboranyloxy-4-phenylbut-3-en-2-one.

Molecular Properties

Compound Name4-difluoroboranyloxy-4-phenylbut-3-en-2-one
PubChem CID4055882
Molecular FormulaC10H9BF2O2
Molecular Weight209.99 g/mol
Exact Mass210.07
IUPAC Name4-difluoroboranyloxy-4-phenylbut-3-en-2-one
SMILESCC(=O)C=C(OB(F)F)c1ccccc1
InChIInChI=1S/C10H9BF2O2/c1-8(14)7-10(15-11(12)13)9-5-3-2-4-6-9/h2-7H,1H3
InChIKeyCXVNVHYNTQHBER-UHFFFAOYSA-N
XLogP2.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.99
LogP ≤ 52.56
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-(4-bromophenyl)-4-difluoroboranyloxybut-3-en-2-one
CID 3092062
4-[(Z)-1-difluoroboranyloxy-3-oxo-3-phenylprop-1-enyl]benzoic acid
CID 122212702
(Z)-3-difluoroboranyloxy-1-phenylbut-2-en-1-one
CID 6293191
(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
(E)-4-(4-bromophenoxy)-4-phenylbut-3-en-2-one
CID 122401366
4-phenylpent-3-en-2-one
CID 594380
difluoroboranyl 2-(methylamino)-4-oxo-4-phenylbut-2-enoate
CID 171855005
ethane;4-phenylpent-3-en-2-one
CID 123324566
4,4-diphenylbut-3-en-2-one;hydrazine
CID 158754130
[(Z)-3-oxo-1-phenylbut-1-enyl]oxidanium
CID 6390563
4,4-diphenylbut-3-en-2-one;ethane;propan-2-one
CID 91332557
sodium (Z)-3-oxo-1-phenylbut-1-en-1-olate
CID 23681715

Frequently Asked Questions

What is the IUPAC name of 4-difluoroboranyloxy-4-phenylbut-3-en-2-one?
The IUPAC name of 4-difluoroboranyloxy-4-phenylbut-3-en-2-one (CID 4055882) is 4-difluoroboranyloxy-4-phenylbut-3-en-2-one.
What is the SMILES notation for 4-difluoroboranyloxy-4-phenylbut-3-en-2-one?
The canonical SMILES for 4-difluoroboranyloxy-4-phenylbut-3-en-2-one is CC(=O)C=C(OB(F)F)c1ccccc1.
What is the InChIKey of 4-difluoroboranyloxy-4-phenylbut-3-en-2-one?
The InChIKey is CXVNVHYNTQHBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BF2O2/c1-8(14)7-10(15-11(12)13)9-5-3-2-4-6-9/h2-7H,1H3.
What are the key properties of 4-difluoroboranyloxy-4-phenylbut-3-en-2-one?
4-difluoroboranyloxy-4-phenylbut-3-en-2-one has a molecular weight of 209.99 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-difluoroboranyloxy-4-phenylbut-3-en-2-one is sourced from PubChem (CID 4055882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).