CID 163567605

C5H9BFN — CID 163567605

IUPAC—
SMILES[B]C1(CF)CCNC1
InChIInChI=1S/C5H9BFN/c6-5(3-7)1-2-8-4-5/h8H,1-4H2
InChIKeyRMVHZNAAGHXGAE-UHFFFAOYSA-N
MW112.94 g/mol
LogP0.28
Rot. Bonds1

About CID 163567605

CID 163567605 (PubChem CID 163567605) has the molecular formula C5H9BFN and a molecular weight of 112.94 g/mol.

Molecular Properties

Compound NameCID 163567605
PubChem CID163567605
Molecular FormulaC5H9BFN
Molecular Weight112.94 g/mol
Exact Mass113.08
IUPAC Name—
SMILES[B]C1(CF)CCNC1
InChIInChI=1S/C5H9BFN/c6-5(3-7)1-2-8-4-5/h8H,1-4H2
InChIKeyRMVHZNAAGHXGAE-UHFFFAOYSA-N
XLogP0.28
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.94
LogP ≤ 50.28
H-Bond Donors ≤ 51
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 163567605?
The IUPAC name of CID 163567605 (CID 163567605) is not available.
What is the SMILES notation for CID 163567605?
The canonical SMILES for CID 163567605 is [B]C1(CF)CCNC1.
What is the InChIKey of CID 163567605?
The InChIKey is RMVHZNAAGHXGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9BFN/c6-5(3-7)1-2-8-4-5/h8H,1-4H2.
What are the key properties of CID 163567605?
CID 163567605 has a molecular weight of 112.94 g/mol, XLogP of 0.28, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163567605 is sourced from PubChem (CID 163567605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).