CID 169076787

C8H11BF3NO3 — CID 169076787

IUPAC—
SMILES[B][C@H]1[C@H](O)[C@H](C)[C@@H](CO)N1C(=O)C(F)(F)F
InChIInChI=1S/C8H11BF3NO3/c1-3-4(2-14)13(6(9)5(3)15)7(16)8(10,11)12/h3-6,14-15H,2H2,1H3/t3-,4-,5-,6-/m1/s1
InChIKeyXUBVMLOBWYIAMI-KVTDHHQDSA-N
MW236.99 g/mol
LogP-0.76
Rot. Bonds1

About CID 169076787

CID 169076787 (PubChem CID 169076787) has the molecular formula C8H11BF3NO3 and a molecular weight of 236.99 g/mol.

Molecular Properties

Compound NameCID 169076787
PubChem CID169076787
Molecular FormulaC8H11BF3NO3
Molecular Weight236.99 g/mol
Exact Mass237.08
IUPAC Name—
SMILES[B][C@H]1[C@H](O)[C@H](C)[C@@H](CO)N1C(=O)C(F)(F)F
InChIInChI=1S/C8H11BF3NO3/c1-3-4(2-14)13(6(9)5(3)15)7(16)8(10,11)12/h3-6,14-15H,2H2,1H3/t3-,4-,5-,6-/m1/s1
InChIKeyXUBVMLOBWYIAMI-KVTDHHQDSA-N
XLogP-0.76
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.99
LogP ≤ 5-0.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 169076787?
The IUPAC name of CID 169076787 (CID 169076787) is not available.
What is the SMILES notation for CID 169076787?
The canonical SMILES for CID 169076787 is [B][C@H]1[C@H](O)[C@H](C)[C@@H](CO)N1C(=O)C(F)(F)F.
What is the InChIKey of CID 169076787?
The InChIKey is XUBVMLOBWYIAMI-KVTDHHQDSA-N. The full InChI is InChI=1S/C8H11BF3NO3/c1-3-4(2-14)13(6(9)5(3)15)7(16)8(10,11)12/h3-6,14-15H,2H2,1H3/t3-,4-,5-,6-/m1/s1.
What are the key properties of CID 169076787?
CID 169076787 has a molecular weight of 236.99 g/mol, XLogP of -0.76, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169076787 is sourced from PubChem (CID 169076787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).