CID 59612002

C9H8BFO2 — CID 59612002

IUPAC—
SMILES[B]C1OC1(CO)c1cccc(F)c1
InChIInChI=1S/C9H8BFO2/c10-8-9(5-12,13-8)6-2-1-3-7(11)4-6/h1-4,8,12H,5H2
InChIKeyGIZSOBGHIDIADJ-UHFFFAOYSA-N
MW177.97 g/mol
LogP0.54
Rot. Bonds2

About CID 59612002

CID 59612002 (PubChem CID 59612002) has the molecular formula C9H8BFO2 and a molecular weight of 177.97 g/mol.

Molecular Properties

Compound NameCID 59612002
PubChem CID59612002
Molecular FormulaC9H8BFO2
Molecular Weight177.97 g/mol
Exact Mass178.06
IUPAC Name—
SMILES[B]C1OC1(CO)c1cccc(F)c1
InChIInChI=1S/C9H8BFO2/c10-8-9(5-12,13-8)6-2-1-3-7(11)4-6/h1-4,8,12H,5H2
InChIKeyGIZSOBGHIDIADJ-UHFFFAOYSA-N
XLogP0.54
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.97
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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[2-cyclopropyl-2-(3-fluorophenyl)cyclopropyl]methanol
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1-(3-fluorophenyl)-2-methylcyclopropan-1-ol
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[2-(3-fluorophenyl)-2-(methylsulfonylmethyl)-1,3-dioxolan-4-yl]methanol
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2-(3-fluorophenyl)-1,1,3,3-tetramethyl-5,8-dioxaspiro[3.4]octan-2-ol
CID 15905279
2-[[(2S,3R)-3-(2-fluorophenyl)-2-(3-fluorophenyl)oxiran-2-yl]methyl]-1H-1,2,4-triazole-3-thione
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2-(3-fluorophenyl)-2-methylcyclobutan-1-ol
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cis-(1R,2S)-2-(3-fluorophenyl)-N-(5-fluoro-2-pyridinyl)-2-(hydroxymethyl)cyclopropane-1-carboxamide
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1-fluoro-3-(1-methylcyclopropyl)benzene
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2-(3-fluorophenyl)-2-methyloxolane-3-carboxylic acid
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2-[3-(3-fluorophenyl)oxolan-3-yl]acetic acid
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Frequently Asked Questions

What is the IUPAC name of CID 59612002?
The IUPAC name of CID 59612002 (CID 59612002) is not available.
What is the SMILES notation for CID 59612002?
The canonical SMILES for CID 59612002 is [B]C1OC1(CO)c1cccc(F)c1.
What is the InChIKey of CID 59612002?
The InChIKey is GIZSOBGHIDIADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BFO2/c10-8-9(5-12,13-8)6-2-1-3-7(11)4-6/h1-4,8,12H,5H2.
What are the key properties of CID 59612002?
CID 59612002 has a molecular weight of 177.97 g/mol, XLogP of 0.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59612002 is sourced from PubChem (CID 59612002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).