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

C16H19BF4O3 — CID 132938503

IUPAC(3S)-4,4,4-trifluoro-1-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-1-one
SMILESCC1(C)OB([C@@H](CC(=O)c2ccc(F)cc2)C(F)(F)F)OC1(C)C
InChIInChI=1S/C16H19BF4O3/c1-14(2)15(3,4)24-17(23-14)13(16(19,20)21)9-12(22)10-5-7-11(18)8-6-10/h5-8,13H,9H2,1-4H3/t13-/m0/s1
InChIKeyNXYOTTGEYMZBBE-ZDUSSCGKSA-N
MW346.13 g/mol
LogP4.42
Rot. Bonds4

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

(3S)-4,4,4-trifluoro-1-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-1-one (PubChem CID 132938503) has the molecular formula C16H19BF4O3 and a molecular weight of 346.13 g/mol. Its IUPAC name is (3S)-4,4,4-trifluoro-1-(4-fluorophenyl)-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-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-1-one
PubChem CID132938503
Molecular FormulaC16H19BF4O3
Molecular Weight346.13 g/mol
Exact Mass346.14
IUPAC Name(3S)-4,4,4-trifluoro-1-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-1-one
SMILESCC1(C)OB([C@@H](CC(=O)c2ccc(F)cc2)C(F)(F)F)OC1(C)C
InChIInChI=1S/C16H19BF4O3/c1-14(2)15(3,4)24-17(23-14)13(16(19,20)21)9-12(22)10-5-7-11(18)8-6-10/h5-8,13H,9H2,1-4H3/t13-/m0/s1
InChIKeyNXYOTTGEYMZBBE-ZDUSSCGKSA-N
XLogP4.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.13
LogP ≤ 54.42
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-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-1-one
CID 132938495
(3R)-5-(4-fluorophenyl)-5-oxo-3-(trifluoromethyl)pentanal
CID 135283932
4-[4-(4-fluorophenyl)phenyl]-2-methyl-4-oxobutanoic acid
CID 24835772
tert-butyl N-[(R)-(4-fluorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]carbamate
CID 154719648
1-(4-fluorophenyl)-2-(1-methylcyclopropyl)ethanone
CID 130987809
2-[2-[4-(4-fluorophenyl)phenyl]-2-oxoethyl]-4-methylpentanoic acid
CID 139887967
4-(5,5-dimethyl-1,3-dioxan-2-yl)-1-(4-fluorophenyl)butan-1-one
CID 24727831
methyl 2-(4-fluorobenzoyl)-4-(4-fluorophenyl)-4-oxobutanoate
CID 101230887
2-(4-fluorobenzoyl)-4-(4-fluorophenyl)-N,N-dimethyl-4-oxobutanamide
CID 11210135
1-(4-fluorophenyl)-2-propan-2-ylsulfonylethanone
CID 64638082
1,4-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butane-1,4-dione
CID 59616952
(4-fluorophenyl)-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethylsulfonylmethyl)phenyl]methanone
CID 146925541

Frequently Asked Questions

What is the IUPAC name of (3S)-4,4,4-trifluoro-1-(4-fluorophenyl)-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-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-1-one (CID 132938503) is (3S)-4,4,4-trifluoro-1-(4-fluorophenyl)-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-(4-fluorophenyl)-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-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-1-one is CC1(C)OB([C@@H](CC(=O)c2ccc(F)cc2)C(F)(F)F)OC1(C)C.
What is the InChIKey of (3S)-4,4,4-trifluoro-1-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-1-one?
The InChIKey is NXYOTTGEYMZBBE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H19BF4O3/c1-14(2)15(3,4)24-17(23-14)13(16(19,20)21)9-12(22)10-5-7-11(18)8-6-10/h5-8,13H,9H2,1-4H3/t13-/m0/s1.
What are the key properties of (3S)-4,4,4-trifluoro-1-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-1-one?
(3S)-4,4,4-trifluoro-1-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-1-one has a molecular weight of 346.13 g/mol, XLogP of 4.42, 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-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-1-one is sourced from PubChem (CID 132938503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).