CID 176996553

C9H12BFO — CID 176996553

IUPAC—
SMILES[B]C1C=CC(F)=C(C)C1(C)OC
InChIInChI=1S/C9H12BFO/c1-6-7(11)4-5-8(10)9(6,2)12-3/h4-5,8H,1-3H3
InChIKeyCKKPQFWDVHZQAJ-UHFFFAOYSA-N
MW166.00 g/mol
LogP2.16
Rot. Bonds1

About CID 176996553

CID 176996553 (PubChem CID 176996553) has the molecular formula C9H12BFO and a molecular weight of 166.00 g/mol.

Molecular Properties

Compound NameCID 176996553
PubChem CID176996553
Molecular FormulaC9H12BFO
Molecular Weight166.00 g/mol
Exact Mass166.10
IUPAC Name—
SMILES[B]C1C=CC(F)=C(C)C1(C)OC
InChIInChI=1S/C9H12BFO/c1-6-7(11)4-5-8(10)9(6,2)12-3/h4-5,8H,1-3H3
InChIKeyCKKPQFWDVHZQAJ-UHFFFAOYSA-N
XLogP2.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.00
LogP ≤ 52.16
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 176996553?
The IUPAC name of CID 176996553 (CID 176996553) is not available.
What is the SMILES notation for CID 176996553?
The canonical SMILES for CID 176996553 is [B]C1C=CC(F)=C(C)C1(C)OC.
What is the InChIKey of CID 176996553?
The InChIKey is CKKPQFWDVHZQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BFO/c1-6-7(11)4-5-8(10)9(6,2)12-3/h4-5,8H,1-3H3.
What are the key properties of CID 176996553?
CID 176996553 has a molecular weight of 166.00 g/mol, XLogP of 2.16, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176996553 is sourced from PubChem (CID 176996553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).