CID 162602817

C6H8BF3O4 — CID 162602817

IUPAC—
SMILES[B][C@@H]1OC(CO)[C@@H](O)[C@]1(O)C(F)(F)F
InChIInChI=1S/C6H8BF3O4/c7-4-5(13,6(8,9)10)3(12)2(1-11)14-4/h2-4,11-13H,1H2/t2?,3-,4-,5-/m1/s1
InChIKeyNWRKXQPVZKBTFN-RYJUONAYSA-N
MW211.93 g/mol
LogP-1.47
Rot. Bonds1

About CID 162602817

CID 162602817 (PubChem CID 162602817) has the molecular formula C6H8BF3O4 and a molecular weight of 211.93 g/mol.

Molecular Properties

Compound NameCID 162602817
PubChem CID162602817
Molecular FormulaC6H8BF3O4
Molecular Weight211.93 g/mol
Exact Mass212.05
IUPAC Name—
SMILES[B][C@@H]1OC(CO)[C@@H](O)[C@]1(O)C(F)(F)F
InChIInChI=1S/C6H8BF3O4/c7-4-5(13,6(8,9)10)3(12)2(1-11)14-4/h2-4,11-13H,1H2/t2?,3-,4-,5-/m1/s1
InChIKeyNWRKXQPVZKBTFN-RYJUONAYSA-N
XLogP-1.47
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.93
LogP ≤ 5-1.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(hydroxymethyl)-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxolane-2,3,4-triol
CID 163323930
CID 88533408
CID 88533408
CID 88930633
CID 88930633
CID 123292061
CID 123292061
1-[(2R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 122449996
(2R,5S,6R)-3,3,4,4-tetrafluoro-6-(hydroxymethyl)oxane-2,5-diol
CID 131865258
4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-5-fluoropyrimidine-2-thione
CID 123725885
CID 123510961
CID 123510961
(4R,5R)-3,3-difluoro-5-(hydroxymethyl)oxolane-2,4-diol
CID 14057748
(3S,4S,5S)-3,5-bis(hydroxymethyl)oxolane-2,3,4-triol
CID 44603614
(2S,3S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,4,5-pentol
CID 134812037
(2S,4R,5R)-3,5-bis(hydroxymethyl)oxolane-2,3,4-triol
CID 131203511

Frequently Asked Questions

What is the IUPAC name of CID 162602817?
The IUPAC name of CID 162602817 (CID 162602817) is not available.
What is the SMILES notation for CID 162602817?
The canonical SMILES for CID 162602817 is [B][C@@H]1OC(CO)[C@@H](O)[C@]1(O)C(F)(F)F.
What is the InChIKey of CID 162602817?
The InChIKey is NWRKXQPVZKBTFN-RYJUONAYSA-N. The full InChI is InChI=1S/C6H8BF3O4/c7-4-5(13,6(8,9)10)3(12)2(1-11)14-4/h2-4,11-13H,1H2/t2?,3-,4-,5-/m1/s1.
What are the key properties of CID 162602817?
CID 162602817 has a molecular weight of 211.93 g/mol, XLogP of -1.47, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162602817 is sourced from PubChem (CID 162602817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).