CID 163616599

C12H14BF2NO — CID 163616599

IUPAC—
SMILES[B]Cc1cc(N2CCOCC2)c(F)c(C)c1F
InChIInChI=1S/C12H14BF2NO/c1-8-11(14)9(7-13)6-10(12(8)15)16-2-4-17-5-3-16/h6H,2-5,7H2,1H3
InChIKeyVYWHRHKYUSGIII-UHFFFAOYSA-N
MW237.06 g/mol
LogP1.78
Rot. Bonds2

About CID 163616599

CID 163616599 (PubChem CID 163616599) has the molecular formula C12H14BF2NO and a molecular weight of 237.06 g/mol.

Molecular Properties

Compound NameCID 163616599
PubChem CID163616599
Molecular FormulaC12H14BF2NO
Molecular Weight237.06 g/mol
Exact Mass237.11
IUPAC Name—
SMILES[B]Cc1cc(N2CCOCC2)c(F)c(C)c1F
InChIInChI=1S/C12H14BF2NO/c1-8-11(14)9(7-13)6-10(12(8)15)16-2-4-17-5-3-16/h6H,2-5,7H2,1H3
InChIKeyVYWHRHKYUSGIII-UHFFFAOYSA-N
XLogP1.78
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.06
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 163616599?
The IUPAC name of CID 163616599 (CID 163616599) is not available.
What is the SMILES notation for CID 163616599?
The canonical SMILES for CID 163616599 is [B]Cc1cc(N2CCOCC2)c(F)c(C)c1F.
What is the InChIKey of CID 163616599?
The InChIKey is VYWHRHKYUSGIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BF2NO/c1-8-11(14)9(7-13)6-10(12(8)15)16-2-4-17-5-3-16/h6H,2-5,7H2,1H3.
What are the key properties of CID 163616599?
CID 163616599 has a molecular weight of 237.06 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163616599 is sourced from PubChem (CID 163616599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).