CID 123169916

C12H12BClFNO — CID 123169916

IUPAC—
SMILES[B]C(=O)N1CCC(c2cc(F)ccc2Cl)CC1
InChIInChI=1S/C12H12BClFNO/c13-12(17)16-5-3-8(4-6-16)10-7-9(15)1-2-11(10)14/h1-2,7-8H,3-6H2
InChIKeyHQWSUIIUHXQYHS-UHFFFAOYSA-N
MW251.50 g/mol
LogP2.95
Rot. Bonds1

About CID 123169916

CID 123169916 (PubChem CID 123169916) has the molecular formula C12H12BClFNO and a molecular weight of 251.50 g/mol.

Molecular Properties

Compound NameCID 123169916
PubChem CID123169916
Molecular FormulaC12H12BClFNO
Molecular Weight251.50 g/mol
Exact Mass251.07
IUPAC Name—
SMILES[B]C(=O)N1CCC(c2cc(F)ccc2Cl)CC1
InChIInChI=1S/C12H12BClFNO/c13-12(17)16-5-3-8(4-6-16)10-7-9(15)1-2-11(10)14/h1-2,7-8H,3-6H2
InChIKeyHQWSUIIUHXQYHS-UHFFFAOYSA-N
XLogP2.95
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.50
LogP ≤ 52.95
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 123169916?
The IUPAC name of CID 123169916 (CID 123169916) is not available.
What is the SMILES notation for CID 123169916?
The canonical SMILES for CID 123169916 is [B]C(=O)N1CCC(c2cc(F)ccc2Cl)CC1.
What is the InChIKey of CID 123169916?
The InChIKey is HQWSUIIUHXQYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BClFNO/c13-12(17)16-5-3-8(4-6-16)10-7-9(15)1-2-11(10)14/h1-2,7-8H,3-6H2.
What are the key properties of CID 123169916?
CID 123169916 has a molecular weight of 251.50 g/mol, XLogP of 2.95, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123169916 is sourced from PubChem (CID 123169916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).