CID 91467526

C3H7BFN — CID 91467526

IUPAC—
SMILESC/N=C/F.[3H]C[B]
InChIInChI=1S/C2H4FN.CH3B/c1-4-2-3;1-2/h2H,1H3;1H3/b4-2+;/i;1T
InChIKeyKBRCBZAAPISWES-ZZRWEOGWSA-N
MW88.91 g/mol
LogP0.82
Rot. Bonds

About CID 91467526

CID 91467526 (PubChem CID 91467526) has the molecular formula C3H7BFN and a molecular weight of 88.91 g/mol.

Molecular Properties

Compound NameCID 91467526
PubChem CID91467526
Molecular FormulaC3H7BFN
Molecular Weight88.91 g/mol
Exact Mass89.07
IUPAC Name—
SMILESC/N=C/F.[3H]C[B]
InChIInChI=1S/C2H4FN.CH3B/c1-4-2-3;1-2/h2H,1H3;1H3/b4-2+;/i;1T
InChIKeyKBRCBZAAPISWES-ZZRWEOGWSA-N
XLogP0.82
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50088.91
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 91467526?
The IUPAC name of CID 91467526 (CID 91467526) is not available.
What is the SMILES notation for CID 91467526?
The canonical SMILES for CID 91467526 is C/N=C/F.[3H]C[B].
What is the InChIKey of CID 91467526?
The InChIKey is KBRCBZAAPISWES-ZZRWEOGWSA-N. The full InChI is InChI=1S/C2H4FN.CH3B/c1-4-2-3;1-2/h2H,1H3;1H3/b4-2+;/i;1T.
What are the key properties of CID 91467526?
CID 91467526 has a molecular weight of 88.91 g/mol, XLogP of 0.82, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91467526 is sourced from PubChem (CID 91467526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).