CID 162228626

C12H13B2F12O2 — CID 162228626

IUPAC—
SMILESC/C=C/C(O)(C(F)(F)F)C(F)(F)F.C=CCC(O)(C(F)(F)F)C(F)(F)F.[3H][B][B]
InChIInChI=1S/2C6H6F6O.B2H/c2*1-2-3-4(13,5(7,8)9)6(10,11)12;1-2/h2-3,13H,1H3;2,13H,1,3H2;1H/b3-2+;;/i;;1T
InChIKeyXJPORTUKUHNTKI-HXNKAUPESA-N
MW440.84 g/mol
LogP3.81
Rot. Bonds3

About CID 162228626

CID 162228626 (PubChem CID 162228626) has the molecular formula C12H13B2F12O2 and a molecular weight of 440.84 g/mol.

Molecular Properties

Compound NameCID 162228626
PubChem CID162228626
Molecular FormulaC12H13B2F12O2
Molecular Weight440.84 g/mol
Exact Mass441.10
IUPAC Name—
SMILESC/C=C/C(O)(C(F)(F)F)C(F)(F)F.C=CCC(O)(C(F)(F)F)C(F)(F)F.[3H][B][B]
InChIInChI=1S/2C6H6F6O.B2H/c2*1-2-3-4(13,5(7,8)9)6(10,11)12;1-2/h2-3,13H,1H3;2,13H,1,3H2;1H/b3-2+;;/i;;1T
InChIKeyXJPORTUKUHNTKI-HXNKAUPESA-N
XLogP3.81
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.84
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 162228626?
The IUPAC name of CID 162228626 (CID 162228626) is not available.
What is the SMILES notation for CID 162228626?
The canonical SMILES for CID 162228626 is C/C=C/C(O)(C(F)(F)F)C(F)(F)F.C=CCC(O)(C(F)(F)F)C(F)(F)F.[3H][B][B].
What is the InChIKey of CID 162228626?
The InChIKey is XJPORTUKUHNTKI-HXNKAUPESA-N. The full InChI is InChI=1S/2C6H6F6O.B2H/c2*1-2-3-4(13,5(7,8)9)6(10,11)12;1-2/h2-3,13H,1H3;2,13H,1,3H2;1H/b3-2+;;/i;;1T.
What are the key properties of CID 162228626?
CID 162228626 has a molecular weight of 440.84 g/mol, XLogP of 3.81, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162228626 is sourced from PubChem (CID 162228626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).