CID 164871872

C7H7BF2N2O2 — CID 164871872

IUPAC—
SMILES[B]n1c(=O)ccn(CC(C)(F)F)c1=O
InChIInChI=1S/C7H7BF2N2O2/c1-7(9,10)4-11-3-2-5(13)12(8)6(11)14/h2-3H,4H2,1H3
InChIKeyYLVKMGTYGQJGEA-UHFFFAOYSA-N
MW199.95 g/mol
LogP-0.40
Rot. Bonds2

About CID 164871872

CID 164871872 (PubChem CID 164871872) has the molecular formula C7H7BF2N2O2 and a molecular weight of 199.95 g/mol.

Molecular Properties

Compound NameCID 164871872
PubChem CID164871872
Molecular FormulaC7H7BF2N2O2
Molecular Weight199.95 g/mol
Exact Mass200.06
IUPAC Name—
SMILES[B]n1c(=O)ccn(CC(C)(F)F)c1=O
InChIInChI=1S/C7H7BF2N2O2/c1-7(9,10)4-11-3-2-5(13)12(8)6(11)14/h2-3H,4H2,1H3
InChIKeyYLVKMGTYGQJGEA-UHFFFAOYSA-N
XLogP-0.40
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.95
LogP ≤ 5-0.40
H-Bond Donors ≤ 50
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 164871872?
The IUPAC name of CID 164871872 (CID 164871872) is not available.
What is the SMILES notation for CID 164871872?
The canonical SMILES for CID 164871872 is [B]n1c(=O)ccn(CC(C)(F)F)c1=O.
What is the InChIKey of CID 164871872?
The InChIKey is YLVKMGTYGQJGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BF2N2O2/c1-7(9,10)4-11-3-2-5(13)12(8)6(11)14/h2-3H,4H2,1H3.
What are the key properties of CID 164871872?
CID 164871872 has a molecular weight of 199.95 g/mol, XLogP of -0.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164871872 is sourced from PubChem (CID 164871872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).