CID 175409260

C12H19BFO4 — CID 175409260

IUPAC—
SMILESCC(C)(O)C(C)(C)Oc1ccc(F)cc1.O[B]O
InChIInChI=1S/C12H17FO2.BH2O2/c1-11(2,14)12(3,4)15-10-7-5-9(13)6-8-10;2-1-3/h5-8,14H,1-4H3;2-3H
InChIKeyJACDUUQWXJDKIA-UHFFFAOYSA-N
MW257.09 g/mol
LogP1.26
Rot. Bonds3

About CID 175409260

CID 175409260 (PubChem CID 175409260) has the molecular formula C12H19BFO4 and a molecular weight of 257.09 g/mol.

Molecular Properties

Compound NameCID 175409260
PubChem CID175409260
Molecular FormulaC12H19BFO4
Molecular Weight257.09 g/mol
Exact Mass257.14
IUPAC Name—
SMILESCC(C)(O)C(C)(C)Oc1ccc(F)cc1.O[B]O
InChIInChI=1S/C12H17FO2.BH2O2/c1-11(2,14)12(3,4)15-10-7-5-9(13)6-8-10;2-1-3/h5-8,14H,1-4H3;2-3H
InChIKeyJACDUUQWXJDKIA-UHFFFAOYSA-N
XLogP1.26
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.09
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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boric acid;3-[4-(hydroxymethyl)phenoxy]-2,3-dimethylbutan-2-ol
CID 174970272
methyl 4-(3-hydroxy-2,3-dimethylbutan-2-yl)oxybenzoate
CID 174723756
2,3-dimethylbutane-2,3-diol;(4-fluorophenoxy)boronic acid
CID 175564646
ethane;1-fluoro-4-(2-methylbutan-2-yloxy)benzene
CID 144811052
2-(4-fluorophenoxy)-2-methylpropanehydrazide
CID 43236623
1,1,1,3,3,3-hexafluoro-2-(4-fluorophenoxy)-N-methylpropan-2-amine
CID 144882273
1-[chloro(difluoro)methoxy]-4-fluorobenzene
CID 15681633
2-(4-fluorophenyl)propan-2-ol
CID 637733
ethane;1-fluoro-4-methylbenzene;1-methyl-4-(trifluoromethoxy)benzene
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(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-(trifluoromethoxy)phenyl]borinic acid
CID 71307428

Frequently Asked Questions

What is the IUPAC name of CID 175409260?
The IUPAC name of CID 175409260 (CID 175409260) is not available.
What is the SMILES notation for CID 175409260?
The canonical SMILES for CID 175409260 is CC(C)(O)C(C)(C)Oc1ccc(F)cc1.O[B]O.
What is the InChIKey of CID 175409260?
The InChIKey is JACDUUQWXJDKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FO2.BH2O2/c1-11(2,14)12(3,4)15-10-7-5-9(13)6-8-10;2-1-3/h5-8,14H,1-4H3;2-3H.
What are the key properties of CID 175409260?
CID 175409260 has a molecular weight of 257.09 g/mol, XLogP of 1.26, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175409260 is sourced from PubChem (CID 175409260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).