CID 21338121

C6B2F4 — CID 21338121

IUPAC—
SMILES[B]c1c([B])c(F)c(F)c(F)c1F
InChIInChI=1S/C6B2F4/c7-1-2(8)4(10)6(12)5(11)3(1)9
InChIKeyNVJAQHBUWRYFRI-UHFFFAOYSA-N
MW169.68 g/mol
LogP-0.17
Rot. Bonds

About CID 21338121

CID 21338121 (PubChem CID 21338121) has the molecular formula C6B2F4 and a molecular weight of 169.68 g/mol.

Molecular Properties

Compound NameCID 21338121
PubChem CID21338121
Molecular FormulaC6B2F4
Molecular Weight169.68 g/mol
Exact Mass170.01
IUPAC Name—
SMILES[B]c1c([B])c(F)c(F)c(F)c1F
InChIInChI=1S/C6B2F4/c7-1-2(8)4(10)6(12)5(11)3(1)9
InChIKeyNVJAQHBUWRYFRI-UHFFFAOYSA-N
XLogP-0.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.68
LogP ≤ 5-0.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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CID 174384413
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Frequently Asked Questions

What is the IUPAC name of CID 21338121?
The IUPAC name of CID 21338121 (CID 21338121) is not available.
What is the SMILES notation for CID 21338121?
The canonical SMILES for CID 21338121 is [B]c1c([B])c(F)c(F)c(F)c1F.
What is the InChIKey of CID 21338121?
The InChIKey is NVJAQHBUWRYFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6B2F4/c7-1-2(8)4(10)6(12)5(11)3(1)9.
What are the key properties of CID 21338121?
CID 21338121 has a molecular weight of 169.68 g/mol, XLogP of -0.17, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 21338121 is sourced from PubChem (CID 21338121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).