CID 89361836

C7H12BFO3 — CID 89361836

IUPAC—
SMILES[B][C@@H]1O[C@H](COC)[C@@H](OC)[C@H]1F
InChIInChI=1S/C7H12BFO3/c1-10-3-4-6(11-2)5(9)7(8)12-4/h4-7H,3H2,1-2H3/t4-,5-,6-,7-/m1/s1
InChIKeyJILAYWHRRGRTDY-DBRKOABJSA-N
MW173.98 g/mol
LogP-0.12
Rot. Bonds3

About CID 89361836

CID 89361836 (PubChem CID 89361836) has the molecular formula C7H12BFO3 and a molecular weight of 173.98 g/mol.

Molecular Properties

Compound NameCID 89361836
PubChem CID89361836
Molecular FormulaC7H12BFO3
Molecular Weight173.98 g/mol
Exact Mass174.09
IUPAC Name—
SMILES[B][C@@H]1O[C@H](COC)[C@@H](OC)[C@H]1F
InChIInChI=1S/C7H12BFO3/c1-10-3-4-6(11-2)5(9)7(8)12-4/h4-7H,3H2,1-2H3/t4-,5-,6-,7-/m1/s1
InChIKeyJILAYWHRRGRTDY-DBRKOABJSA-N
XLogP-0.12
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.98
LogP ≤ 5-0.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze CID 89361836 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Methoxy-2-(methoxymethyl)oxolane
CID 58844104
CID 59775692
CID 59775692
2-(1,1-Difluoroethoxymethyl)oxolane
CID 58114944
CID 89296024
CID 89296024
CID 89635736
CID 89635736
CID 123153573
CID 123153573
CID 123643140
CID 123643140
(2S,4S)-4-fluoro-2-(methoxymethyl)oxolane
CID 126593402
CID 140681926
CID 140681926
CID 140768567
CID 140768567
(5S)-2-fluoro-5-(methoxymethyl)oxolane
CID 145259375
CID 154006888
CID 154006888

Frequently Asked Questions

What is the IUPAC name of CID 89361836?
The IUPAC name of CID 89361836 (CID 89361836) is not available.
What is the SMILES notation for CID 89361836?
The canonical SMILES for CID 89361836 is [B][C@@H]1O[C@H](COC)[C@@H](OC)[C@H]1F.
What is the InChIKey of CID 89361836?
The InChIKey is JILAYWHRRGRTDY-DBRKOABJSA-N. The full InChI is InChI=1S/C7H12BFO3/c1-10-3-4-6(11-2)5(9)7(8)12-4/h4-7H,3H2,1-2H3/t4-,5-,6-,7-/m1/s1.
What are the key properties of CID 89361836?
CID 89361836 has a molecular weight of 173.98 g/mol, XLogP of -0.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89361836 is sourced from PubChem (CID 89361836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).