(Z)-3-difluoroboranyloxy-1-phenylbut-2-en-1-one

C10H9BF2O2 — CID 6293191

IUPAC(Z)-3-difluoroboranyloxy-1-phenylbut-2-en-1-one
SMILESC/C(=C/C(=O)c1ccccc1)OB(F)F
InChIInChI=1S/C10H9BF2O2/c1-8(15-11(12)13)7-10(14)9-5-3-2-4-6-9/h2-7H,1H3/b8-7-
InChIKeyRZCCAZYNYSFELP-FPLPWBNLSA-N
MW209.99 g/mol
LogP2.71
Rot. Bonds4

About (Z)-3-difluoroboranyloxy-1-phenylbut-2-en-1-one

(Z)-3-difluoroboranyloxy-1-phenylbut-2-en-1-one (PubChem CID 6293191) has the molecular formula C10H9BF2O2 and a molecular weight of 209.99 g/mol. Its IUPAC name is (Z)-3-difluoroboranyloxy-1-phenylbut-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-difluoroboranyloxy-1-phenylbut-2-en-1-one
PubChem CID6293191
Molecular FormulaC10H9BF2O2
Molecular Weight209.99 g/mol
Exact Mass210.07
IUPAC Name(Z)-3-difluoroboranyloxy-1-phenylbut-2-en-1-one
SMILESC/C(=C/C(=O)c1ccccc1)OB(F)F
InChIInChI=1S/C10H9BF2O2/c1-8(15-11(12)13)7-10(14)9-5-3-2-4-6-9/h2-7H,1H3/b8-7-
InChIKeyRZCCAZYNYSFELP-FPLPWBNLSA-N
XLogP2.71
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 ≤ 52.71
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

difluoroboranyl 2-(methylamino)-4-oxo-4-phenylbut-2-enoate
CID 171855005
4-difluoroboranyloxy-4-phenylbut-3-en-2-one
CID 4055882
4-[(Z)-1-difluoroboranyloxy-3-oxo-3-phenylprop-1-enyl]benzoic acid
CID 122212702
(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
methyl 2-amino-4-oxo-4-phenylbut-2-enoate
CID 85280020
methyl (E)-2-methyl-4-oxo-4-phenylbut-2-enoate
CID 641404
3-hydroxy-1-phenylbut-2-en-1-one;bis((E)-3-hydroxy-1-phenylbut-2-en-1-one);iron
CID 135504737
methyl (Z)-4-oxo-4-phenyl-2-sulfanylbut-2-enoate
CID 143031018
(E)-3-bromo-1-phenylbut-2-en-1-one
CID 13299915
[(E)-4-oxo-4-phenylbut-2-en-2-yl] 3-phenylprop-2-enoate
CID 169006927
[(E)-4-oxo-4-phenylbut-2-en-2-yl] 4-chlorobenzoate
CID 169006940
(E)-3-(dimethylamino)-1-phenylbut-2-en-1-one
CID 11019632

Frequently Asked Questions

What is the IUPAC name of (Z)-3-difluoroboranyloxy-1-phenylbut-2-en-1-one?
The IUPAC name of (Z)-3-difluoroboranyloxy-1-phenylbut-2-en-1-one (CID 6293191) is (Z)-3-difluoroboranyloxy-1-phenylbut-2-en-1-one.
What is the SMILES notation for (Z)-3-difluoroboranyloxy-1-phenylbut-2-en-1-one?
The canonical SMILES for (Z)-3-difluoroboranyloxy-1-phenylbut-2-en-1-one is C/C(=C/C(=O)c1ccccc1)OB(F)F.
What is the InChIKey of (Z)-3-difluoroboranyloxy-1-phenylbut-2-en-1-one?
The InChIKey is RZCCAZYNYSFELP-FPLPWBNLSA-N. The full InChI is InChI=1S/C10H9BF2O2/c1-8(15-11(12)13)7-10(14)9-5-3-2-4-6-9/h2-7H,1H3/b8-7-.
What are the key properties of (Z)-3-difluoroboranyloxy-1-phenylbut-2-en-1-one?
(Z)-3-difluoroboranyloxy-1-phenylbut-2-en-1-one has a molecular weight of 209.99 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-difluoroboranyloxy-1-phenylbut-2-en-1-one is sourced from PubChem (CID 6293191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).