CID 157499004

C8H14BFO3 — CID 157499004

IUPAC—
SMILES[B][C@@H]1O[C@@](CO)(CCO)C(C)[C@@H]1F
InChIInChI=1S/C8H14BFO3/c1-5-6(10)7(9)13-8(5,4-12)2-3-11/h5-7,11-12H,2-4H2,1H3/t5?,6-,7+,8+/m0/s1
InChIKeyGABCEPLECKUCJW-UNYLCCJPSA-N
MW188.01 g/mol
LogP-0.40
Rot. Bonds3

About CID 157499004

CID 157499004 (PubChem CID 157499004) has the molecular formula C8H14BFO3 and a molecular weight of 188.01 g/mol.

Molecular Properties

Compound NameCID 157499004
PubChem CID157499004
Molecular FormulaC8H14BFO3
Molecular Weight188.01 g/mol
Exact Mass188.10
IUPAC Name—
SMILES[B][C@@H]1O[C@@](CO)(CCO)C(C)[C@@H]1F
InChIInChI=1S/C8H14BFO3/c1-5-6(10)7(9)13-8(5,4-12)2-3-11/h5-7,11-12H,2-4H2,1H3/t5?,6-,7+,8+/m0/s1
InChIKeyGABCEPLECKUCJW-UNYLCCJPSA-N
XLogP-0.40
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.01
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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(3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2,3-dimethyloxolan-3-ol
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(2S,4R,5S)-4-(fluoromethyl)-5-(hydroxymethyl)-2-methyloxolan-3-ol
CID 88976519
(2S,5S)-4-(fluoromethyl)-5-(hydroxymethyl)-2-methyloxolan-3-ol
CID 88979995
(2S,3R,5S)-3-(fluoromethyl)-5-(hydroxymethyl)-2-methyloxolan-3-ol
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CID 89983496
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Frequently Asked Questions

What is the IUPAC name of CID 157499004?
The IUPAC name of CID 157499004 (CID 157499004) is not available.
What is the SMILES notation for CID 157499004?
The canonical SMILES for CID 157499004 is [B][C@@H]1O[C@@](CO)(CCO)C(C)[C@@H]1F.
What is the InChIKey of CID 157499004?
The InChIKey is GABCEPLECKUCJW-UNYLCCJPSA-N. The full InChI is InChI=1S/C8H14BFO3/c1-5-6(10)7(9)13-8(5,4-12)2-3-11/h5-7,11-12H,2-4H2,1H3/t5?,6-,7+,8+/m0/s1.
What are the key properties of CID 157499004?
CID 157499004 has a molecular weight of 188.01 g/mol, XLogP of -0.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157499004 is sourced from PubChem (CID 157499004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).