CID 90347963

C8H14BFO2 — CID 90347963

IUPAC—
SMILES[B][C@@H]1O[C@H](C(C)O)[C@@H](C)[C@@]1(C)F
InChIInChI=1S/C8H14BFO2/c1-4-6(5(2)11)12-7(9)8(4,3)10/h4-7,11H,1-3H3/t4-,5?,6+,7-,8-/m1/s1
InChIKeyDUTDHBXLPVFYHB-WBVKSWKWSA-N
MW172.01 g/mol
LogP0.62
Rot. Bonds1

About CID 90347963

CID 90347963 (PubChem CID 90347963) has the molecular formula C8H14BFO2 and a molecular weight of 172.01 g/mol.

Molecular Properties

Compound NameCID 90347963
PubChem CID90347963
Molecular FormulaC8H14BFO2
Molecular Weight172.01 g/mol
Exact Mass172.11
IUPAC Name—
SMILES[B][C@@H]1O[C@H](C(C)O)[C@@H](C)[C@@]1(C)F
InChIInChI=1S/C8H14BFO2/c1-4-6(5(2)11)12-7(9)8(4,3)10/h4-7,11H,1-3H3/t4-,5?,6+,7-,8-/m1/s1
InChIKeyDUTDHBXLPVFYHB-WBVKSWKWSA-N
XLogP0.62
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.01
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze CID 90347963 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

[(2S,5S)-3,4,5-trimethyloxolan-2-yl]methanol
CID 59783314
[(2R,3S,4S)-3-fluoro-4,5-dimethyloxolan-2-yl]methanol
CID 57536196
[(2S,3R,4R)-4-fluoro-3,4,5-trimethyloxolan-2-yl]methanol
CID 57536206
[(2S,3R,4R)-4-fluoro-3,5-dimethyloxolan-2-yl]methanol
CID 57536207
[(2S,3R)-4,4-difluoro-3,5-dimethyloxolan-2-yl]methanol
CID 57536221
CID 57693265
CID 57693265
CID 57693279
CID 57693279
CID 57693339
CID 57693339
CID 57693406
CID 57693406
CID 57693425
CID 57693425
CID 57693426
CID 57693426
[(2S,3S,5S)-4,4-difluoro-3,5-dimethyloxolan-2-yl]methanol
CID 58150433

Frequently Asked Questions

What is the IUPAC name of CID 90347963?
The IUPAC name of CID 90347963 (CID 90347963) is not available.
What is the SMILES notation for CID 90347963?
The canonical SMILES for CID 90347963 is [B][C@@H]1O[C@H](C(C)O)[C@@H](C)[C@@]1(C)F.
What is the InChIKey of CID 90347963?
The InChIKey is DUTDHBXLPVFYHB-WBVKSWKWSA-N. The full InChI is InChI=1S/C8H14BFO2/c1-4-6(5(2)11)12-7(9)8(4,3)10/h4-7,11H,1-3H3/t4-,5?,6+,7-,8-/m1/s1.
What are the key properties of CID 90347963?
CID 90347963 has a molecular weight of 172.01 g/mol, XLogP of 0.62, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90347963 is sourced from PubChem (CID 90347963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).