CID 170960824

C12H16BFNO3 — CID 170960824

IUPAC—
SMILESCC(C)(O)C(C)(C)O[B]c1cccc(N=O)c1F
InChIInChI=1S/C12H16BFNO3/c1-11(2,16)12(3,4)18-13-8-6-5-7-9(15-17)10(8)14/h5-7,16H,1-4H3
InChIKeyPBXVARYDROWTKM-UHFFFAOYSA-N
MW252.07 g/mol
LogP2.03
Rot. Bonds5

About CID 170960824

CID 170960824 (PubChem CID 170960824) has the molecular formula C12H16BFNO3 and a molecular weight of 252.07 g/mol.

Molecular Properties

Compound NameCID 170960824
PubChem CID170960824
Molecular FormulaC12H16BFNO3
Molecular Weight252.07 g/mol
Exact Mass252.12
IUPAC Name—
SMILESCC(C)(O)C(C)(C)O[B]c1cccc(N=O)c1F
InChIInChI=1S/C12H16BFNO3/c1-11(2,16)12(3,4)18-13-8-6-5-7-9(15-17)10(8)14/h5-7,16H,1-4H3
InChIKeyPBXVARYDROWTKM-UHFFFAOYSA-N
XLogP2.03
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.07
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 170960824?
The IUPAC name of CID 170960824 (CID 170960824) is not available.
What is the SMILES notation for CID 170960824?
The canonical SMILES for CID 170960824 is CC(C)(O)C(C)(C)O[B]c1cccc(N=O)c1F.
What is the InChIKey of CID 170960824?
The InChIKey is PBXVARYDROWTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BFNO3/c1-11(2,16)12(3,4)18-13-8-6-5-7-9(15-17)10(8)14/h5-7,16H,1-4H3.
What are the key properties of CID 170960824?
CID 170960824 has a molecular weight of 252.07 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170960824 is sourced from PubChem (CID 170960824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).