CID 145463799

C12H14BF3N4O — CID 145463799

IUPAC—
SMILES[B]c1ncc(C(=O)NC2CCN(CC(F)(F)F)CC2)cn1
InChIInChI=1S/C12H14BF3N4O/c13-11-17-5-8(6-18-11)10(21)19-9-1-3-20(4-2-9)7-12(14,15)16/h5-6,9H,1-4,7H2,(H,19,21)
InChIKeyGMDXMPNDSUDDNB-UHFFFAOYSA-N
MW298.08 g/mol
LogP0.03
Rot. Bonds3

About CID 145463799

CID 145463799 (PubChem CID 145463799) has the molecular formula C12H14BF3N4O and a molecular weight of 298.08 g/mol.

Molecular Properties

Compound NameCID 145463799
PubChem CID145463799
Molecular FormulaC12H14BF3N4O
Molecular Weight298.08 g/mol
Exact Mass298.12
IUPAC Name—
SMILES[B]c1ncc(C(=O)NC2CCN(CC(F)(F)F)CC2)cn1
InChIInChI=1S/C12H14BF3N4O/c13-11-17-5-8(6-18-11)10(21)19-9-1-3-20(4-2-9)7-12(14,15)16/h5-6,9H,1-4,7H2,(H,19,21)
InChIKeyGMDXMPNDSUDDNB-UHFFFAOYSA-N
XLogP0.03
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.08
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 145463799?
The IUPAC name of CID 145463799 (CID 145463799) is not available.
What is the SMILES notation for CID 145463799?
The canonical SMILES for CID 145463799 is [B]c1ncc(C(=O)NC2CCN(CC(F)(F)F)CC2)cn1.
What is the InChIKey of CID 145463799?
The InChIKey is GMDXMPNDSUDDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BF3N4O/c13-11-17-5-8(6-18-11)10(21)19-9-1-3-20(4-2-9)7-12(14,15)16/h5-6,9H,1-4,7H2,(H,19,21).
What are the key properties of CID 145463799?
CID 145463799 has a molecular weight of 298.08 g/mol, XLogP of 0.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145463799 is sourced from PubChem (CID 145463799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).