CID 169266454

C12H17BF2N2 — CID 169266454

IUPAC—
SMILES[B]C(=C)/C=C(\C(=C)N)N1CCC(C(F)F)CC1
InChIInChI=1S/C12H17BF2N2/c1-8(13)7-11(9(2)16)17-5-3-10(4-6-17)12(14)15/h7,10,12H,1-6,16H2/b11-7+
InChIKeyIRUILSUSJNTQHA-YRNVUSSQSA-N
MW238.09 g/mol
LogP2.00
Rot. Bonds4

About CID 169266454

CID 169266454 (PubChem CID 169266454) has the molecular formula C12H17BF2N2 and a molecular weight of 238.09 g/mol.

Molecular Properties

Compound NameCID 169266454
PubChem CID169266454
Molecular FormulaC12H17BF2N2
Molecular Weight238.09 g/mol
Exact Mass238.15
IUPAC Name—
SMILES[B]C(=C)/C=C(\C(=C)N)N1CCC(C(F)F)CC1
InChIInChI=1S/C12H17BF2N2/c1-8(13)7-11(9(2)16)17-5-3-10(4-6-17)12(14)15/h7,10,12H,1-6,16H2/b11-7+
InChIKeyIRUILSUSJNTQHA-YRNVUSSQSA-N
XLogP2.00
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.09
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 169266454?
The IUPAC name of CID 169266454 (CID 169266454) is not available.
What is the SMILES notation for CID 169266454?
The canonical SMILES for CID 169266454 is [B]C(=C)/C=C(\C(=C)N)N1CCC(C(F)F)CC1.
What is the InChIKey of CID 169266454?
The InChIKey is IRUILSUSJNTQHA-YRNVUSSQSA-N. The full InChI is InChI=1S/C12H17BF2N2/c1-8(13)7-11(9(2)16)17-5-3-10(4-6-17)12(14)15/h7,10,12H,1-6,16H2/b11-7+.
What are the key properties of CID 169266454?
CID 169266454 has a molecular weight of 238.09 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169266454 is sourced from PubChem (CID 169266454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).