CID 58944865

C5H9BFN — CID 58944865

IUPAC—
SMILES[B]C1CN(C)CC1F
InChIInChI=1S/C5H9BFN/c1-8-2-4(6)5(7)3-8/h4-5H,2-3H2,1H3
InChIKeyPEQQJZIEXODHRO-UHFFFAOYSA-N
MW112.94 g/mol
LogP0.23
Rot. Bonds

About CID 58944865

CID 58944865 (PubChem CID 58944865) has the molecular formula C5H9BFN and a molecular weight of 112.94 g/mol.

Molecular Properties

Compound NameCID 58944865
PubChem CID58944865
Molecular FormulaC5H9BFN
Molecular Weight112.94 g/mol
Exact Mass113.08
IUPAC Name—
SMILES[B]C1CN(C)CC1F
InChIInChI=1S/C5H9BFN/c1-8-2-4(6)5(7)3-8/h4-5H,2-3H2,1H3
InChIKeyPEQQJZIEXODHRO-UHFFFAOYSA-N
XLogP0.23
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.94
LogP ≤ 50.23
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 58944865?
The IUPAC name of CID 58944865 (CID 58944865) is not available.
What is the SMILES notation for CID 58944865?
The canonical SMILES for CID 58944865 is [B]C1CN(C)CC1F.
What is the InChIKey of CID 58944865?
The InChIKey is PEQQJZIEXODHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9BFN/c1-8-2-4(6)5(7)3-8/h4-5H,2-3H2,1H3.
What are the key properties of CID 58944865?
CID 58944865 has a molecular weight of 112.94 g/mol, XLogP of 0.23, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58944865 is sourced from PubChem (CID 58944865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).