CID 174033921

C5H11BF3N3 — CID 174033921

IUPAC—
SMILES[B]C(NCC)C(NN)C(F)(F)F
InChIInChI=1S/C5H11BF3N3/c1-2-11-4(6)3(12-10)5(7,8)9/h3-4,11-12H,2,10H2,1H3
InChIKeyDHPFXEVKVQSLMU-UHFFFAOYSA-N
MW180.97 g/mol
LogP-0.52
Rot. Bonds4

About CID 174033921

CID 174033921 (PubChem CID 174033921) has the molecular formula C5H11BF3N3 and a molecular weight of 180.97 g/mol.

Molecular Properties

Compound NameCID 174033921
PubChem CID174033921
Molecular FormulaC5H11BF3N3
Molecular Weight180.97 g/mol
Exact Mass181.10
IUPAC Name—
SMILES[B]C(NCC)C(NN)C(F)(F)F
InChIInChI=1S/C5H11BF3N3/c1-2-11-4(6)3(12-10)5(7,8)9/h3-4,11-12H,2,10H2,1H3
InChIKeyDHPFXEVKVQSLMU-UHFFFAOYSA-N
XLogP-0.52
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.97
LogP ≤ 5-0.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 174033921?
The IUPAC name of CID 174033921 (CID 174033921) is not available.
What is the SMILES notation for CID 174033921?
The canonical SMILES for CID 174033921 is [B]C(NCC)C(NN)C(F)(F)F.
What is the InChIKey of CID 174033921?
The InChIKey is DHPFXEVKVQSLMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11BF3N3/c1-2-11-4(6)3(12-10)5(7,8)9/h3-4,11-12H,2,10H2,1H3.
What are the key properties of CID 174033921?
CID 174033921 has a molecular weight of 180.97 g/mol, XLogP of -0.52, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174033921 is sourced from PubChem (CID 174033921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).