(3S)-4,4,4-trifluoro-1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-1-one

C16H20BF3O3 — CID 132938495

IUPAC(3S)-4,4,4-trifluoro-1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-1-one
SMILESCC1(C)OB([C@@H](CC(=O)c2ccccc2)C(F)(F)F)OC1(C)C
InChIInChI=1S/C16H20BF3O3/c1-14(2)15(3,4)23-17(22-14)13(16(18,19)20)10-12(21)11-8-6-5-7-9-11/h5-9,13H,10H2,1-4H3/t13-/m0/s1
InChIKeyVVFFGCOEMCPQBT-ZDUSSCGKSA-N
MW328.14 g/mol
LogP4.28
Rot. Bonds4

About (3S)-4,4,4-trifluoro-1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-1-one

(3S)-4,4,4-trifluoro-1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-1-one (PubChem CID 132938495) has the molecular formula C16H20BF3O3 and a molecular weight of 328.14 g/mol. Its IUPAC name is (3S)-4,4,4-trifluoro-1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-1-one.

Molecular Properties

Compound Name(3S)-4,4,4-trifluoro-1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-1-one
PubChem CID132938495
Molecular FormulaC16H20BF3O3
Molecular Weight328.14 g/mol
Exact Mass328.15
IUPAC Name(3S)-4,4,4-trifluoro-1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-1-one
SMILESCC1(C)OB([C@@H](CC(=O)c2ccccc2)C(F)(F)F)OC1(C)C
InChIInChI=1S/C16H20BF3O3/c1-14(2)15(3,4)23-17(22-14)13(16(18,19)20)10-12(21)11-8-6-5-7-9-11/h5-9,13H,10H2,1-4H3/t13-/m0/s1
InChIKeyVVFFGCOEMCPQBT-ZDUSSCGKSA-N
XLogP4.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.14
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-4,4,4-trifluoro-1-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-1-one
CID 132938503
3-(2-methoxyphenyl)-1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-one
CID 78115171
(3R)-3-(3-chlorophenyl)-1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-one
CID 71568130
1,1,1,5-tetrafluoro-4-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-en-2-amine
CID 171112305
3-(2-phenylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815702
3-phenacyl-1,5-diphenylpentane-1,5-dione
CID 10547136
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 170815876
(3R)-4,4,5,5,5-pentafluoro-3-hydroxy-1-phenylpentan-1-one
CID 53255086
(1S)-4-methyl-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentan-3-one
CID 102279434
(3R)-3-hydroxy-1-phenylbutan-1-one
CID 5324981
3,5,5-trifluoro-1-phenylpentane-1,4-dione
CID 175401835
[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-phenylmethanone
CID 66915680

Frequently Asked Questions

What is the IUPAC name of (3S)-4,4,4-trifluoro-1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-1-one?
The IUPAC name of (3S)-4,4,4-trifluoro-1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-1-one (CID 132938495) is (3S)-4,4,4-trifluoro-1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-1-one.
What is the SMILES notation for (3S)-4,4,4-trifluoro-1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-1-one?
The canonical SMILES for (3S)-4,4,4-trifluoro-1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-1-one is CC1(C)OB([C@@H](CC(=O)c2ccccc2)C(F)(F)F)OC1(C)C.
What is the InChIKey of (3S)-4,4,4-trifluoro-1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-1-one?
The InChIKey is VVFFGCOEMCPQBT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20BF3O3/c1-14(2)15(3,4)23-17(22-14)13(16(18,19)20)10-12(21)11-8-6-5-7-9-11/h5-9,13H,10H2,1-4H3/t13-/m0/s1.
What are the key properties of (3S)-4,4,4-trifluoro-1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-1-one?
(3S)-4,4,4-trifluoro-1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-1-one has a molecular weight of 328.14 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4,4,4-trifluoro-1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-1-one is sourced from PubChem (CID 132938495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).