CID 123423944

C12H22BFO — CID 123423944

IUPAC—
SMILES[B]C1CCC(F)C(C(C)(CC)COC)C1
InChIInChI=1S/C12H22BFO/c1-4-12(2,8-15-3)10-7-9(13)5-6-11(10)14/h9-11H,4-8H2,1-3H3
InChIKeyXGPSENZZNABSMJ-UHFFFAOYSA-N
MW212.12 g/mol
LogP3.14
Rot. Bonds4

About CID 123423944

CID 123423944 (PubChem CID 123423944) has the molecular formula C12H22BFO and a molecular weight of 212.12 g/mol.

Molecular Properties

Compound NameCID 123423944
PubChem CID123423944
Molecular FormulaC12H22BFO
Molecular Weight212.12 g/mol
Exact Mass212.17
IUPAC Name—
SMILES[B]C1CCC(F)C(C(C)(CC)COC)C1
InChIInChI=1S/C12H22BFO/c1-4-12(2,8-15-3)10-7-9(13)5-6-11(10)14/h9-11H,4-8H2,1-3H3
InChIKeyXGPSENZZNABSMJ-UHFFFAOYSA-N
XLogP3.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.12
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze CID 123423944 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 123423944?
The IUPAC name of CID 123423944 (CID 123423944) is not available.
What is the SMILES notation for CID 123423944?
The canonical SMILES for CID 123423944 is [B]C1CCC(F)C(C(C)(CC)COC)C1.
What is the InChIKey of CID 123423944?
The InChIKey is XGPSENZZNABSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BFO/c1-4-12(2,8-15-3)10-7-9(13)5-6-11(10)14/h9-11H,4-8H2,1-3H3.
What are the key properties of CID 123423944?
CID 123423944 has a molecular weight of 212.12 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123423944 is sourced from PubChem (CID 123423944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).