CID 174967963

C12H17BF4P+ — CID 174967963

IUPAC—
SMILESCC(C)c1cc(C(C)C)cc([P+](F)(F)F)c1.[B]F
InChIInChI=1S/C12H17F3P.BF/c1-8(2)10-5-11(9(3)4)7-12(6-10)16(13,14)15;1-2/h5-9H,1-4H3;/q+1;
InChIKeyWQTVHVICOGLOJQ-UHFFFAOYSA-N
MW279.05 g/mol
LogP5.27
Rot. Bonds3

About CID 174967963

CID 174967963 (PubChem CID 174967963) has the molecular formula C12H17BF4P+ and a molecular weight of 279.05 g/mol.

Molecular Properties

Compound NameCID 174967963
PubChem CID174967963
Molecular FormulaC12H17BF4P+
Molecular Weight279.05 g/mol
Exact Mass279.11
IUPAC Name—
SMILESCC(C)c1cc(C(C)C)cc([P+](F)(F)F)c1.[B]F
InChIInChI=1S/C12H17F3P.BF/c1-8(2)10-5-11(9(3)4)7-12(6-10)16(13,14)15;1-2/h5-9H,1-4H3;/q+1;
InChIKeyWQTVHVICOGLOJQ-UHFFFAOYSA-N
XLogP5.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.05
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 174967963?
The IUPAC name of CID 174967963 (CID 174967963) is not available.
What is the SMILES notation for CID 174967963?
The canonical SMILES for CID 174967963 is CC(C)c1cc(C(C)C)cc([P+](F)(F)F)c1.[B]F.
What is the InChIKey of CID 174967963?
The InChIKey is WQTVHVICOGLOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3P.BF/c1-8(2)10-5-11(9(3)4)7-12(6-10)16(13,14)15;1-2/h5-9H,1-4H3;/q+1;.
What are the key properties of CID 174967963?
CID 174967963 has a molecular weight of 279.05 g/mol, XLogP of 5.27, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174967963 is sourced from PubChem (CID 174967963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).