CID 91513666

C5H7BF3N — CID 91513666

IUPAC—
SMILES[H]/N=C(/CC(F)(F)F)C([B])C
InChIInChI=1S/C5H7BF3N/c1-3(6)4(10)2-5(7,8)9/h3,10H,2H2,1H3/b10-4-
InChIKeyNLVNSYLRMFVPFM-WMZJFQQLSA-N
MW148.92 g/mol
LogP1.94
Rot. Bonds2

About CID 91513666

CID 91513666 (PubChem CID 91513666) has the molecular formula C5H7BF3N and a molecular weight of 148.92 g/mol.

Molecular Properties

Compound NameCID 91513666
PubChem CID91513666
Molecular FormulaC5H7BF3N
Molecular Weight148.92 g/mol
Exact Mass149.06
IUPAC Name—
SMILES[H]/N=C(/CC(F)(F)F)C([B])C
InChIInChI=1S/C5H7BF3N/c1-3(6)4(10)2-5(7,8)9/h3,10H,2H2,1H3/b10-4-
InChIKeyNLVNSYLRMFVPFM-WMZJFQQLSA-N
XLogP1.94
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.92
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze CID 91513666 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 91513666?
The IUPAC name of CID 91513666 (CID 91513666) is not available.
What is the SMILES notation for CID 91513666?
The canonical SMILES for CID 91513666 is [H]/N=C(/CC(F)(F)F)C([B])C.
What is the InChIKey of CID 91513666?
The InChIKey is NLVNSYLRMFVPFM-WMZJFQQLSA-N. The full InChI is InChI=1S/C5H7BF3N/c1-3(6)4(10)2-5(7,8)9/h3,10H,2H2,1H3/b10-4-.
What are the key properties of CID 91513666?
CID 91513666 has a molecular weight of 148.92 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91513666 is sourced from PubChem (CID 91513666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).