CID 90129088

C8H12BF3O2 — CID 90129088

IUPAC—
SMILES[B][C@@H]1O[C@H](CO)[C@@H](C)[C@]1(C)C(F)(F)F
InChIInChI=1S/C8H12BF3O2/c1-4-5(3-13)14-6(9)7(4,2)8(10,11)12/h4-6,13H,3H2,1-2H3/t4-,5-,6-,7+/m1/s1
InChIKeyDJAUHFLPHOAEIG-GBNDHIKLSA-N
MW207.99 g/mol
LogP1.08
Rot. Bonds1

About CID 90129088

CID 90129088 (PubChem CID 90129088) has the molecular formula C8H12BF3O2 and a molecular weight of 207.99 g/mol.

Molecular Properties

Compound NameCID 90129088
PubChem CID90129088
Molecular FormulaC8H12BF3O2
Molecular Weight207.99 g/mol
Exact Mass208.09
IUPAC Name—
SMILES[B][C@@H]1O[C@H](CO)[C@@H](C)[C@]1(C)C(F)(F)F
InChIInChI=1S/C8H12BF3O2/c1-4-5(3-13)14-6(9)7(4,2)8(10,11)12/h4-6,13H,3H2,1-2H3/t4-,5-,6-,7+/m1/s1
InChIKeyDJAUHFLPHOAEIG-GBNDHIKLSA-N
XLogP1.08
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.99
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 90129088?
The IUPAC name of CID 90129088 (CID 90129088) is not available.
What is the SMILES notation for CID 90129088?
The canonical SMILES for CID 90129088 is [B][C@@H]1O[C@H](CO)[C@@H](C)[C@]1(C)C(F)(F)F.
What is the InChIKey of CID 90129088?
The InChIKey is DJAUHFLPHOAEIG-GBNDHIKLSA-N. The full InChI is InChI=1S/C8H12BF3O2/c1-4-5(3-13)14-6(9)7(4,2)8(10,11)12/h4-6,13H,3H2,1-2H3/t4-,5-,6-,7+/m1/s1.
What are the key properties of CID 90129088?
CID 90129088 has a molecular weight of 207.99 g/mol, XLogP of 1.08, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90129088 is sourced from PubChem (CID 90129088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).