CID 70317834

C8H9BFO2 — CID 70317834

IUPAC—
SMILESCCOc1cc([B]O)ccc1F
InChIInChI=1S/C8H9BFO2/c1-2-12-8-5-6(9-11)3-4-7(8)10/h3-5,11H,2H2,1H3
InChIKeyUUASSKCGPCKDQL-UHFFFAOYSA-N
MW166.97 g/mol
LogP0.46
Rot. Bonds3

About CID 70317834

CID 70317834 (PubChem CID 70317834) has the molecular formula C8H9BFO2 and a molecular weight of 166.97 g/mol.

Molecular Properties

Compound NameCID 70317834
PubChem CID70317834
Molecular FormulaC8H9BFO2
Molecular Weight166.97 g/mol
Exact Mass167.07
IUPAC Name—
SMILESCCOc1cc([B]O)ccc1F
InChIInChI=1S/C8H9BFO2/c1-2-12-8-5-6(9-11)3-4-7(8)10/h3-5,11H,2H2,1H3
InChIKeyUUASSKCGPCKDQL-UHFFFAOYSA-N
XLogP0.46
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.97
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 68840655
CID 70331548
CID 70331548
1,4-diethoxy-2,5-difluorobenzene
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(1R)-1-(3-ethoxy-4-fluorophenyl)ethanol
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1-(3-ethoxy-4-fluorophenyl)-2,2,2-trifluoroethanone
CID 91656438
5-ethoxy-2,4-difluorophenol
CID 125116194
4-(4-tert-butylphenyl)-2-ethoxy-1-fluorobenzene
CID 122674240
ethyl 3-(3-ethoxy-4-fluorophenyl)-3-oxopropanoate
CID 90110270
2-ethoxy-4,5-difluorophenol
CID 131306358
1-ethoxy-2,5-difluoro-4-methylbenzene
CID 58718803
ethane;2-ethoxy-1-fluoro-4-nonan-5-ylbenzene
CID 143471834
2-(2,5-difluorophenoxy)-1-(2-ethoxyphenyl)ethanone
CID 63269700

Frequently Asked Questions

What is the IUPAC name of CID 70317834?
The IUPAC name of CID 70317834 (CID 70317834) is not available.
What is the SMILES notation for CID 70317834?
The canonical SMILES for CID 70317834 is CCOc1cc([B]O)ccc1F.
What is the InChIKey of CID 70317834?
The InChIKey is UUASSKCGPCKDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BFO2/c1-2-12-8-5-6(9-11)3-4-7(8)10/h3-5,11H,2H2,1H3.
What are the key properties of CID 70317834?
CID 70317834 has a molecular weight of 166.97 g/mol, XLogP of 0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70317834 is sourced from PubChem (CID 70317834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).