CID 176921147

C16H18BF2N2O — CID 176921147

IUPAC—
SMILESC=C(C)c1nn(-c2ccc3c(c2)OC(F)(F)[B]3)cc1C.CC
InChIInChI=1S/C14H12BF2N2O.C2H6/c1-8(2)13-9(3)7-19(18-13)10-4-5-11-12(6-10)20-14(16,17)15-11;1-2/h4-7H,1H2,2-3H3;1-2H3
InChIKeyYHAGXXRJRIKFPD-UHFFFAOYSA-N
MW303.14 g/mol
LogP3.51
Rot. Bonds2

About CID 176921147

CID 176921147 (PubChem CID 176921147) has the molecular formula C16H18BF2N2O and a molecular weight of 303.14 g/mol.

Molecular Properties

Compound NameCID 176921147
PubChem CID176921147
Molecular FormulaC16H18BF2N2O
Molecular Weight303.14 g/mol
Exact Mass303.15
IUPAC Name—
SMILESC=C(C)c1nn(-c2ccc3c(c2)OC(F)(F)[B]3)cc1C.CC
InChIInChI=1S/C14H12BF2N2O.C2H6/c1-8(2)13-9(3)7-19(18-13)10-4-5-11-12(6-10)20-14(16,17)15-11;1-2/h4-7H,1H2,2-3H3;1-2H3
InChIKeyYHAGXXRJRIKFPD-UHFFFAOYSA-N
XLogP3.51
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.14
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 176921147?
The IUPAC name of CID 176921147 (CID 176921147) is not available.
What is the SMILES notation for CID 176921147?
The canonical SMILES for CID 176921147 is C=C(C)c1nn(-c2ccc3c(c2)OC(F)(F)[B]3)cc1C.CC.
What is the InChIKey of CID 176921147?
The InChIKey is YHAGXXRJRIKFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BF2N2O.C2H6/c1-8(2)13-9(3)7-19(18-13)10-4-5-11-12(6-10)20-14(16,17)15-11;1-2/h4-7H,1H2,2-3H3;1-2H3.
What are the key properties of CID 176921147?
CID 176921147 has a molecular weight of 303.14 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176921147 is sourced from PubChem (CID 176921147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).