5,5,5-trifluoro-1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)pentan-1-one

C12H12BF3O3 — CID 159456075

IUPAC5,5,5-trifluoro-1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)pentan-1-one
SMILESO=C(CCCC(F)(F)F)c1ccc2c(c1)B(O)OC2
InChIInChI=1S/C12H12BF3O3/c14-12(15,16)5-1-2-11(17)8-3-4-9-7-19-13(18)10(9)6-8/h3-4,6,18H,1-2,5,7H2
InChIKeyLTZHQEMUNVUWDP-UHFFFAOYSA-N
MW272.03 g/mol
LogP1.82
Rot. Bonds4

About 5,5,5-trifluoro-1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)pentan-1-one

5,5,5-trifluoro-1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)pentan-1-one (PubChem CID 159456075) has the molecular formula C12H12BF3O3 and a molecular weight of 272.03 g/mol. Its IUPAC name is 5,5,5-trifluoro-1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)pentan-1-one.

Molecular Properties

Compound Name5,5,5-trifluoro-1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)pentan-1-one
PubChem CID159456075
Molecular FormulaC12H12BF3O3
Molecular Weight272.03 g/mol
Exact Mass272.08
IUPAC Name5,5,5-trifluoro-1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)pentan-1-one
SMILESO=C(CCCC(F)(F)F)c1ccc2c(c1)B(O)OC2
InChIInChI=1S/C12H12BF3O3/c14-12(15,16)5-1-2-11(17)8-3-4-9-7-19-13(18)10(9)6-8/h3-4,6,18H,1-2,5,7H2
InChIKeyLTZHQEMUNVUWDP-UHFFFAOYSA-N
XLogP1.82
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.03
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-phenylbutan-1-one
CID 148831057
1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4,4-dimethoxybutan-1-one
CID 147159189
3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-phenylpropan-1-one
CID 57387598
4-[2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)acetyl]benzonitrile
CID 58404092
ethane;S-methyl 1-hydroxy-3H-2,1-benzoxaborole-6-carbothioate
CID 163369772
1-(2,3-dihydro-1H-indol-6-yl)-5,5,5-trifluoropentan-1-one
CID 116612013
1-(3-chloro-4-methylphenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone
CID 158530517
3-trimethylsilylpropyl 1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate
CID 140761896
1-(2,6-difluorophenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone
CID 58404253
4-fluorobenzoic acid;1-(4-fluorophenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-hydroxy-3H-2,1-benzoxaborol-6-amine
CID 159581465
1-(4-tert-butylphenyl)-5,5,5-trifluoropentan-1-one
CID 115792152
(2,6-dimethylphenyl)methyl (2R)-4-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-methyl-4-oxobutanoate
CID 159235120

Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoro-1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)pentan-1-one?
The IUPAC name of 5,5,5-trifluoro-1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)pentan-1-one (CID 159456075) is 5,5,5-trifluoro-1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)pentan-1-one.
What is the SMILES notation for 5,5,5-trifluoro-1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)pentan-1-one?
The canonical SMILES for 5,5,5-trifluoro-1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)pentan-1-one is O=C(CCCC(F)(F)F)c1ccc2c(c1)B(O)OC2.
What is the InChIKey of 5,5,5-trifluoro-1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)pentan-1-one?
The InChIKey is LTZHQEMUNVUWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BF3O3/c14-12(15,16)5-1-2-11(17)8-3-4-9-7-19-13(18)10(9)6-8/h3-4,6,18H,1-2,5,7H2.
What are the key properties of 5,5,5-trifluoro-1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)pentan-1-one?
5,5,5-trifluoro-1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)pentan-1-one has a molecular weight of 272.03 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)pentan-1-one is sourced from PubChem (CID 159456075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).