CID 114986666

C4BF4N2- — CID 114986666

IUPAC—
SMILESF[B-]c1c(F)nc(F)nc1F
InChIInChI=1S/C4BF4N2/c6-2-1(5-9)3(7)11-4(8)10-2/q-1
InChIKeyXOLDMBQELMMKBX-UHFFFAOYSA-N
MW162.86 g/mol
LogP0.11
Rot. Bonds1

About CID 114986666

CID 114986666 (PubChem CID 114986666) has the molecular formula C4BF4N2- and a molecular weight of 162.86 g/mol.

Molecular Properties

Compound NameCID 114986666
PubChem CID114986666
Molecular FormulaC4BF4N2-
Molecular Weight162.86 g/mol
Exact Mass163.01
IUPAC Name—
SMILESF[B-]c1c(F)nc(F)nc1F
InChIInChI=1S/C4BF4N2/c6-2-1(5-9)3(7)11-4(8)10-2/q-1
InChIKeyXOLDMBQELMMKBX-UHFFFAOYSA-N
XLogP0.11
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.86
LogP ≤ 50.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,4,6-trifluoro-5-iodopyrimidine
CID 143789968
5-chloro-2,4,6-trifluoropyrimidine;methane
CID 162065377
3,5,6-trifluoro-1,2,4-triazine
CID 12533026
4-chloro-2,6-difluoro-5-methylpyrimidine
CID 18981191
2,4,6-trifluoro-5-phenylpyrimidine
CID 22725174
5-chloro-2,4-difluoro-6-(trifluoromethyl)pyrimidine
CID 3057449
2,4,6-trifluoro-1,3,5-triazin-1-ium
CID 173438299
2,4,5-trifluoropyrimidine
CID 12797307
2,4-difluorothieno[3,2-d]pyrimidine
CID 141193724
5-chloro-4-[chloro(difluoro)methyl]-2,6-difluoropyrimidine
CID 13026342
3,5-difluoro-N,N-bis(trifluoromethyl)-1,2,4-triazin-6-amine
CID 12633771
2,4-difluoro-5-iodopyrimidine
CID 10263747

Frequently Asked Questions

What is the IUPAC name of CID 114986666?
The IUPAC name of CID 114986666 (CID 114986666) is not available.
What is the SMILES notation for CID 114986666?
The canonical SMILES for CID 114986666 is F[B-]c1c(F)nc(F)nc1F.
What is the InChIKey of CID 114986666?
The InChIKey is XOLDMBQELMMKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4BF4N2/c6-2-1(5-9)3(7)11-4(8)10-2/q-1.
What are the key properties of CID 114986666?
CID 114986666 has a molecular weight of 162.86 g/mol, XLogP of 0.11, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 114986666 is sourced from PubChem (CID 114986666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).