CID 162609753

C8H9BF3O — CID 162609753

IUPAC—
SMILESC[B]C(C)c1ccc(C(F)(F)F)o1
InChIInChI=1S/C8H9BF3O/c1-5(9-2)6-3-4-7(13-6)8(10,11)12/h3-5H,1-2H3
InChIKeyBHAICODNFRKMGC-UHFFFAOYSA-N
MW188.96 g/mol
LogP3.11
Rot. Bonds2

About CID 162609753

CID 162609753 (PubChem CID 162609753) has the molecular formula C8H9BF3O and a molecular weight of 188.96 g/mol.

Molecular Properties

Compound NameCID 162609753
PubChem CID162609753
Molecular FormulaC8H9BF3O
Molecular Weight188.96 g/mol
Exact Mass189.07
IUPAC Name—
SMILESC[B]C(C)c1ccc(C(F)(F)F)o1
InChIInChI=1S/C8H9BF3O/c1-5(9-2)6-3-4-7(13-6)8(10,11)12/h3-5H,1-2H3
InChIKeyBHAICODNFRKMGC-UHFFFAOYSA-N
XLogP3.11
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.96
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 162609753?
The IUPAC name of CID 162609753 (CID 162609753) is not available.
What is the SMILES notation for CID 162609753?
The canonical SMILES for CID 162609753 is C[B]C(C)c1ccc(C(F)(F)F)o1.
What is the InChIKey of CID 162609753?
The InChIKey is BHAICODNFRKMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BF3O/c1-5(9-2)6-3-4-7(13-6)8(10,11)12/h3-5H,1-2H3.
What are the key properties of CID 162609753?
CID 162609753 has a molecular weight of 188.96 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162609753 is sourced from PubChem (CID 162609753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).