CID 170746470

C12H18BFNO2 — CID 170746470

IUPAC—
SMILESCc1ncc([B]OC(C)(C)C(C)(C)O)cc1F
InChIInChI=1S/C12H18BFNO2/c1-8-10(14)6-9(7-15-8)13-17-12(4,5)11(2,3)16/h6-7,16H,1-5H3
InChIKeyWXKVOVPPACIFQO-UHFFFAOYSA-N
MW238.09 g/mol
LogP1.34
Rot. Bonds4

About CID 170746470

CID 170746470 (PubChem CID 170746470) has the molecular formula C12H18BFNO2 and a molecular weight of 238.09 g/mol.

Molecular Properties

Compound NameCID 170746470
PubChem CID170746470
Molecular FormulaC12H18BFNO2
Molecular Weight238.09 g/mol
Exact Mass238.14
IUPAC Name—
SMILESCc1ncc([B]OC(C)(C)C(C)(C)O)cc1F
InChIInChI=1S/C12H18BFNO2/c1-8-10(14)6-9(7-15-8)13-17-12(4,5)11(2,3)16/h6-7,16H,1-5H3
InChIKeyWXKVOVPPACIFQO-UHFFFAOYSA-N
XLogP1.34
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.09
LogP ≤ 51.34
H-Bond Donors ≤ 51
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 170746470?
The IUPAC name of CID 170746470 (CID 170746470) is not available.
What is the SMILES notation for CID 170746470?
The canonical SMILES for CID 170746470 is Cc1ncc([B]OC(C)(C)C(C)(C)O)cc1F.
What is the InChIKey of CID 170746470?
The InChIKey is WXKVOVPPACIFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BFNO2/c1-8-10(14)6-9(7-15-8)13-17-12(4,5)11(2,3)16/h6-7,16H,1-5H3.
What are the key properties of CID 170746470?
CID 170746470 has a molecular weight of 238.09 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170746470 is sourced from PubChem (CID 170746470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).